(2S)-2-{[(1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-25-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-10-(carbamoylmethyl)-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-bis(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-38-yl]formamido}-4-methylpentanoic acid

• ChemBase编号: 132559
• 分子式: C64H102N18O26S4
• 平均质量: 1667.85968
• 单一同位素质量: 1666.60954947
• SMILES: C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(=O)N)C(C)C)CC(C)C)CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)N
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@H](O)C)C(=O)N[C@H](C(=O)O)CC(C)C)C(C)C)CC(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C64H102N18O26S4/c1-24(2)13-32-53(96)79-40-23-112-109-20-37(57(100)76-36(64(107)108)14-25(3)4)70-43(86)19-68-61(104)49(29(10)83)82-60(103)39(77-50(93)28(9)69-62(105)47(26(5)6)80-56(99)33(16-42(67)85)75-63(106)48(27(7)8)81-59(40)102)22-111-110-21-38(58(101)71-31(52(95)73-32)11-12-44(87)88)78-55(98)35(18-46(91)92)74-54(97)34(17-45(89)90)72-51(94)30(65)15-41(66)84/h24-40,47-49,83H,11-23,65H2,1-10H3,(H2,66,84)(H2,67,85)(H,68,104)(H,69,105)(H,70,86)(H,71,101)(H,72,94)(H,73,95)(H,74,97)(H,75,106)(H,76,100)(H,77,93)(H,78,98)(H,79,96)(H,80,99)(H,81,102)(H,82,103)(H,87,88)(H,89,90)(H,91,92)(H,107,108)/t28-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,47-,48-,49-/m0/s1
• InChIKey: VQZRYOAXGUCZMI-HWMZBCIHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-25-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-10-(carbamoylmethyl)-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-bis(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-38-yl]formamido}-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-{[(1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-25-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-10-(carbamoylmethyl)-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-7,13-diisopropyl-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-38-yl]formamido}-4-methylpentanoic acid
• 别名: Asn-Asp-Asp-Cys-Glu-Leu-Cys-Val-Asn-Val-Ala-Cys-Thr-Gly-Cys-Leu [Disulfide bridges: 4–12, 7–15]; Uroguanylin

登记号

• CAS号: 154525-25-4
• MDL号: MFCD00237307
• PubChem SID: 162226836
• PubChem CID: 71308576

理论计算性质

• Acid pKa: 2.8903103
• 质子受体: 27
• 质子供体: 23
• LogD (pH = 5.5): -18.116934
• LogD (pH = 7.4): -23.176077
• Log P: -13.082123
• 摩尔折射率: 393.0961 cm^3
• 极化性: 155.32736 Å^3
• 极化表面积: 718.13 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... GUCA2B(2981)

产品相关信息

• 纯度: ≥90% (HPLC)

详细说明

Sigma Aldrich - U5131

Amino Acid Sequence
Asn-Asp-Asp-Cys-Glu-Leu-Cys-Val-Asn-Val-Ala-Cys-Thr-Gly-Cys-Leu [Disulfide bridges: 4–12, 7–15]
Biochem/physiol Actions
Stimulates intestinal guanylate cyclase.