(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-carbamoylpropanoic acid

• ChemBase编号: 126894
• 分子式: C44H62N10O10S2
• 平均质量: 955.15408
• 单一同位素质量: 954.40918023
• SMILES: O=C(O)C[C@@H](C(=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](N)Cc1ccc(O)cc1)CCSC)Cc1ccccc1)Cc1c[nH]cn1)CC(C)C)CCSC
• Canonical SMILES: CSCC[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)N)CC(=O)O)CCSC)CC(C)C)Cc1nc[nH]c1)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1
• InChIKey: BHSURCCZOBVHJJ-NWOHMYAQSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-carbamoylpropanoic acid
• IUPAC传统名: (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-carbamoylpropanoic acid
• 别名: Deltorphin A; Dermenkephalin; Deltorphin

登记号

• CAS号: 119975-64-3
• PubChem SID: 162221220
• PubChem CID: 3035060
• Chemspider ID: 2299380
• 维基百科标题: Deltorphin

理论计算性质

• Acid pKa: 3.6124763
• 质子受体: 12
• 质子供体: 11
• LogD (pH = 5.5): -3.0444293
• LogD (pH = 7.4): -2.3824103
• Log P: -2.3601365
• 摩尔折射率: 248.2052 cm^3
• 极化性: 97.11394 Å^3
• 极化表面积: 329.92 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false