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329306-46-9(freeacid) 分子结构
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(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-carbamoyl-2-(1H-imidazol-4-yl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-carbamoylethyl]-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]hexanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]pentanediamide; trifluoroacetic acid

ChemBase编号:154023
分子式:C154H260F3N53O29S
平均质量:3407.1101096
单一同位素质量:3405.01723523
SMILES和InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)N.C(=O)(C(F)(F)F)O
Canonical SMILES:
OC(=O)C(F)(F)F.NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1nc[nH]c1)CCCCN)CCCCN)CCCCN)CCCCN)CCCCN)CCCNC(=N)N)CC(C)C)CCCCN)CCCCN)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCC(=O)N)CCCCN)Cc1ccccc1)CCC(=O)N)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCSC
InChI:
InChI=1S/C152H259N53O27S.C2HF3O2/c1-8-88(5)123(205-141(225)112(59-61-121(164)207)183-126(210)96(162)43-35-72-176-149(167)168)147(231)197-107(54-25-34-71-161)140(224)204-124(89(6)9-2)148(232)203-118(80-92-84-181-98-45-16-14-42-95(92)98)145(229)200-116(78-90-39-11-10-12-40-90)143(227)195-111(58-60-120(163)206)138(222)202-119(82-122(165)208)146(230)194-110(57-38-75-179-152(173)174)133(217)191-108(55-36-73-177-150(169)170)134(218)196-113(62-76-233-7)139(223)190-106(53-24-33-70-160)137(221)201-117(79-91-83-180-97-44-15-13-41-94(91)97)144(228)192-103(50-21-30-67-157)131(215)189-105(52-23-32-69-159)136(220)199-115(77-87(3)4)142(226)193-109(56-37-74-178-151(171)172)132(216)187-102(49-20-29-66-156)129(213)185-100(47-18-27-64-154)127(211)184-99(46-17-26-63-153)128(212)186-101(48-19-28-65-155)130(214)188-104(51-22-31-68-158)135(219)198-114(125(166)209)81-93-85-175-86-182-93;3-2(4,5)1(6)7/h10-16,39-42,44-45,83-89,96,99-119,123-124,180-181H,8-9,17-38,43,46-82,153-162H2,1-7H3,(H2,163,206)(H2,164,207)(H2,165,208)(H2,166,209)(H,175,182)(H,183,210)(H,184,211)(H,185,213)(H,186,212)(H,187,216)(H,188,214)(H,189,215)(H,190,223)(H,191,217)(H,192,228)(H,193,226)(H,194,230)(H,195,227)(H,196,218)(H,197,231)(H,198,219)(H,199,220)(H,200,229)(H,201,221)(H,202,222)(H,203,232)(H,204,224)(H,205,225)(H4,167,168,176)(H4,169,170,177)(H4,171,172,178)(H4,173,174,179);(H,6,7)/t88-,89-,96-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,123-,124-;/m0./s1
InChIKey:
PCMKIQVMZMXITD-NJSQNNBPSA-N

引用这个纪录

CBID:154023 http://www.chembase.cn/molecule-154023.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-carbamoyl-2-(1H-imidazol-4-yl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-carbamoylethyl]-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]hexanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]pentanediamide; trifluoroacetic acid
IUPAC传统名
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-carbamoyl-2-(1H-imidazol-4-yl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-carbamoylethyl]-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]hexanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]pentanediamide; trifluoroacetic acid
别名
DT-3 三氟乙酸盐
Drosophila Antennapedia homeodomain (43-58)
DT-3 trifluoroacetate salt
CAS号
329306-46-9(freeacid)
MDL号
MFCD11114382
PubChem SID
162248162
PubChem CID
71311776

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Sigma Aldrich
D0569 external link 加入购物车 请登录
数据来源 数据ID
PubChem 71311776 external link

理论计算性质

理论计算性质

JChem
质子受体 50  质子供体 52 
LogD (pH = 5.5) -34.776367  LogD (pH = 7.4) -33.084206 
Log P -13.018749  摩尔折射率 913.737 cm3
极化性 343.56174 Å3 极化表面积 1409.72 Å2
可自由旋转的化学键 125  里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
外观
white lyophilized powder expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
保存温度
-20°C expand 查看数据来源
纯度
≥95% (HPLC) expand 查看数据来源
主要成分
Peptide content, ~64% expand 查看数据来源
运输包装
wet ice expand 查看数据来源
Empirical Formula (Hill Notation)
C152H259N53O27S · xC2HF3O2 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  D0569 external link
Amino Acid Sequence
Arg-Gln-Ile-Lys-Ile-Trp-Phe-Gln-Asn-Arg-Arg-Met-Lys-Trp-Lys-Lys-Leu-Arg-Lys-Lys-Lys-Lys-Lys-His-NH2
Biochem/physiol Actions
Cell permeable cGMP-dependent protein kinase type Ia (PKG) inhibitor

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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