(4S)-4-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-{[(1S)-1-{[(1R)-1-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S,2R)-1-[({[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid

• ChemBase编号: 130506
• 分子式: C61H101N17O25S4
• 平均质量: 1600.81354
• 单一同位素质量: 1599.60373582
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)O
• Canonical SMILES: CC[C@@H]([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)NCC(=O)N[C@H](C(=O)O)CS)[C@H](O)C)CS)C)C(C)C)CC(=O)N)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](CCC(=O)N)N)CCC(=O)O)CC(=O)O)CS)CCC(=O)O)CC(C)C)CS)C
• InChI: InChI=1S/C61H101N17O25S4/c1-9-26(6)46(60(101)72-33(17-40(64)81)54(95)76-45(25(4)5)59(100)66-27(7)48(89)73-36(21-105)57(98)78-47(28(8)79)58(99)65-19-41(82)67-38(23-107)61(102)103)77-56(97)37(22-106)75-52(93)32(16-24(2)3)70-51(92)31(12-15-43(85)86)69-55(96)35(20-104)74-53(94)34(18-44(87)88)71-50(91)30(11-14-42(83)84)68-49(90)29(62)10-13-39(63)80/h24-38,45-47,79,104-107H,9-23,62H2,1-8H3,(H2,63,80)(H2,64,81)(H,65,99)(H,66,100)(H,67,82)(H,68,90)(H,69,96)(H,70,92)(H,71,91)(H,72,101)(H,73,89)(H,74,94)(H,75,93)(H,76,95)(H,77,97)(H,78,98)(H,83,84)(H,85,86)(H,87,88)(H,102,103)/t26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,45-,46-,47-/m0/s1
• InChIKey: SJMPVWVIVWEWJK-AXEIBBKLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-{[(1S)-1-{[(1R)-1-{[(1S,2S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S,2R)-1-[({[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
• IUPAC传统名: uroguanylin
• 别名: Uroguanylin

登记号

• CAS号: 152175-68-3
• PubChem SID: 162224785
• PubChem CID: 5488765
• Chemspider ID: 4589972
• 医学主题词(MeSH): uroguanylin
• 维基百科标题: Uroguanylin

理论计算性质

• Acid pKa: 2.8480754
• 质子受体: 26
• 质子供体: 26
• LogD (pH = 5.5): -17.06286
• LogD (pH = 7.4): -21.813799
• Log P: -12.145852
• 摩尔折射率: 379.3869 cm^3
• 极化性: 149.85735 Å^3
• 极化表面积: 689.03 Å^2
• 可自由旋转的化学键: 52
• 里宾斯基五规则: false