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1405-87-4 分子结构
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(4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

ChemBase编号:161097
分子式:C66H103N17O16S
平均质量:1422.69332
单一同位素质量:1421.7489413
SMILES和InChIs

SMILES:
C1C(SC(=N1)[C@@H](N)C(CC)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=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)NCCCC1)CC(=O)N)CC(=O)O)Cc1nc[nH]c1)Cc1ccccc1)C(CC)C)CCCN)C(CC)C)CCC(=O)O)CC(C)C
Canonical SMILES:
NCCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(CC)C)Cc1ccccc1)Cc1nc[nH]c1)CC(=O)O)NC(=O)[C@H](C(CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C1CN=C(S1)[C@H](C(CC)C)N)CC(C)C)CCC(=O)O
InChI:
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-/m0/s1
InChIKey:
MNJKVJAYSVAQLU-YOJCIBLDSA-N

引用这个纪录

CBID:161097 http://www.chembase.cn/molecule-161097.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
(4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
IUPAC传统名
bacitracin A
别名
N-[[(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucyl-D-α-glutamyl-L-isoleucyl-L-lysyl-D-ornithyl-L-isoleucyl-D-phenylalanyl-L-histidyl-D-α-aspartyl-L-asparagine (10→4)-Lactam Deuterated
Zutracin-deuterated
Bacitracin Deuterated
Altracin-deuterated
Ayfivin-deuterated
Baciguent-deuterated
Bacillichin-deuterated
Bacilliquin-deuterated
Fortracin-deuterated
Parentracin-deuterated
Penitracin-deuterated
Topitracin-deuterated
Tropitracin-deuterated
N-[[(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-4-thiazolyl]carbonyl]-L-leucyl-D-α-glutamyl-L-isoleucyl-L-lysyl-D-ornithyl-L-isoleucyl-D-phenylalanyl-L-histidyl-D-α-aspartyl-L-asparagine (10→4)-Lactam
Altracin
Ayfivin
Baciguent
Bacillichin
Bacilliquin
Fortracin
Parentracin
Penitracin
Topitracin
Tropitracin
Zutracin
Bacitracin (>80%)
CAS号
1405-87-4
PubChem SID
162255232
PubChem CID
439542

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
TRC
B106500 external link 加入购物车 请登录
B106502 external link 加入购物车 请登录
数据来源 数据ID
PubChem 439542 external link

理论计算性质

理论计算性质

JChem
Acid pKa 3.4471412  质子受体 20 
质子供体 17  LogD (pH = 5.5) -7.5519357 
LogD (pH = 7.4) -6.8471966  Log P -6.889497 
摩尔折射率 363.0837 cm3 极化性 143.00026 Å3
极化表面积 530.87 Å2 可自由旋转的化学键 31 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 产品相关信息 生物活性(PubChem)

详细说明

详细说明

TRC TRC
Toronto Research Chemicals -  B106500 external link
Bacitracin is a peptide antibiotic effective against gram-postive bacteria. Bacitracin is an inhibitor of peptidoglycan synthesis. Bacitracin disrupts bacterial cell wall synthesis by inhibiting dephosphorylation of lipid pyrophosphate. Bacitracin also st
Toronto Research Chemicals -  B106502 external link
Deuterated analogue of Bacitracin, a peptide antibiotic effective against gram-postive bacteria. Bacitracin is an inhibitor of peptidoglycan synthesis. Bacitracin disrupts bacterial cell wall synthesis by inhibiting dephosphorylation of lipid pyrophosphat

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Ward, J.B. et al.: Biochem. J., 141, 227 (1974)
  • Anastasi, A. et al.: Biochem. J., 290, 601 (1974)
  • Daly, D.J. et al.: Biochem. Soc. Trans., 13, 1161 (1974)
  • Weinberg, E.D. et al.: Antibiot. Ber., 90, (1974)
  • Ward, J.B. et al.: Biochem. J., 141, 227 (1974)
  • Anastasi, A. et al.: Biochem. J., 290, 601 (1974)
  • Daly, D.J. et al.: Biochem. Soc. Trans., 13, 1161 (1974)
  • Weinberg, E.D. et al.: Antibiot. Ber., 90, (1974)
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专利

专利

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