4-{2-[2-(2-aminoacetamido)-3-phenylpropanamido]-4-carbamoylbutanamido}-4-[(1-{[1-({4-carbamimidamido-1-[(4-carbamimidamido-1-{[1-({1-[(2-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]butanoic acid

• ChemBase编号: 105383
• 分子式: C75H104N20O19
• 平均质量: 1589.75086
• 单一同位素质量: 1588.77866121
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)Cc1ccc(cc1)O)Cc1ccccc1)CCCNC(=N)N)CCCNC(=N)N)Cc1ccc(cc1)O)C)CCC(=O)O)CCC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C75H104N20O19/c1-41(2)62(73(113)114)94-72(112)57-19-12-34-95(57)60(100)40-84-64(104)53(37-45-20-24-47(96)25-21-45)92-71(111)56(36-44-15-8-5-9-16-44)93-67(107)50(18-11-33-83-75(80)81)87-66(106)49(17-10-32-82-74(78)79)88-70(110)55(38-46-22-26-48(97)27-23-46)91-63(103)42(3)85-65(105)52(29-31-61(101)102)89-68(108)51(28-30-58(77)98)90-69(109)54(86-59(99)39-76)35-43-13-6-4-7-14-43/h4-9,13-16,20-27,41-42,49-57,62,96-97H,10-12,17-19,28-40,76H2,1-3H3,(H2,77,98)(H,84,104)(H,85,105)(H,86,99)(H,87,106)(H,88,110)(H,89,108)(H,90,109)(H,91,103)(H,92,111)(H,93,107)(H,94,112)(H,101,102)(H,113,114)(H4,78,79,82)(H4,80,81,83)
• InChIKey: FRSSONJBDAMKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(2-aminoacetamido)-3-phenylpropanamido]-4-carbamoylbutanamido}-4-[(1-{[1-({4-carbamimidamido-1-[(4-carbamimidamido-1-{[1-({1-[(2-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
• IUPAC传统名: 4-{2-[2-(2-aminoacetamido)-3-phenylpropanamido]-4-carbamoylbutanamido}-4-[(1-{[1-({4-carbamimidamido-1-[(4-carbamimidamido-1-{[1-({1-[(2-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
• 别名: OSTEOCALCIN, Fragment 37-49

登记号

• CAS号: 89458-24-2
• PubChem SID: 162093604
• PubChem CID: 44134874

理论计算性质

• Acid pKa: 3.2775416
• 质子受体: 26
• 质子供体: 23
• LogD (pH = 5.5): -9.869227
• LogD (pH = 7.4): -8.179055
• Log P: -7.8540506
• 摩尔折射率: 428.4554 cm^3
• 极化性: 158.19257 Å^3
• 极化表面积: 648.38 Å^2
• 可自由旋转的化学键: 47
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%

详细说明

MP Biomedicals - 02159983

Gly-Phe-Gln-Glu-Ala-Tyr-Arg-Arg-Phe-Tyr-Gly-Pro-Val
Purity: 97%