N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-N-methylpropanamido}-4-methylpentanamide

• ChemBase编号: 131527
• 分子式: C57H79N17O13
• 平均质量: 1210.34326
• 单一同位素质量: 1209.60432567
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)N(C)C(=O)C(C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1[nH]cnc1
• InChI: InChI=1S/C57H79N17O13/c1-30(2)21-45(54(85)68-39(11-7-19-62-57(59)60)56(87)74-20-8-12-44(74)53(84)64-27-46(58)77)73(4)55(86)31(3)66-49(80)40(22-32-13-15-35(76)16-14-32)69-52(83)43(28-75)72-50(81)41(23-33-25-63-37-10-6-5-9-36(33)37)70-51(82)42(24-34-26-61-29-65-34)71-48(79)38-17-18-47(78)67-38/h5-6,9-10,13-16,25-26,29-31,38-45,63,75-76H,7-8,11-12,17-24,27-28H2,1-4H3,(H2,58,77)(H,61,65)(H,64,84)(H,66,80)(H,67,78)(H,68,85)(H,69,83)(H,70,82)(H,71,79)(H,72,81)(H4,59,60,62)
• InChIKey: CIPBORBNRWHXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-N-methylpropanamido}-4-methylpentanamide
• IUPAC传统名: N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-2-{2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-N-methylpropanamido}-4-methylpentanamide
• 别名: [D-Ala6, N-Me-Leu7]-LH-RH

登记号

• CAS号: 56133-95-0
• MDL号: MFCD00133501
• PubChem SID: 24896387; 162225805
• PubChem CID: 4304046

理论计算性质

• Acid pKa: 9.489462
• 质子受体: 17
• 质子供体: 16
• LogD (pH = 5.5): -7.901109
• LogD (pH = 7.4): -7.1539154
• Log P: -5.4562755
• 摩尔折射率: 322.1887 cm^3
• 极化性: 121.52085 Å^3
• 极化表面积: 463.34 Å^2
• 可自由旋转的化学键: 31
• 里宾斯基五规则: false