(2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-N-({[(2S)-1-[(2S)-2-{[(1S)-1-carbamoyl-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}methyl)-3-phenylpropanamide

• ChemBase编号: 126909
• 分子式: C40H50N8O10
• 平均质量: 802.8726
• 单一同位素质量: 802.36498984
• SMILES: C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: OC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)Cc1ccccc1
• InChI: InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
• InChIKey: FHZPGIUBXYVUOY-VWGYHWLBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-N-({[(2S)-1-[(2S)-2-{[(1S)-1-carbamoyl-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}methyl)-3-phenylpropanamide
• IUPAC传统名: dermorphin
• 别名: Tyrosyl-alanyl-phenylalanyl-glycyl-tyrosyl-prolyl-serinamide; Dermorphin

登记号

• CAS号: 77614-16-5
• PubChem SID: 162221235
• PubChem CID: 5485199
• CHEMBL: 278789
• Chemspider ID: 4588650
• 维基百科标题: Dermorphin

理论计算性质

• Acid pKa: 9.21173
• 质子受体: 11
• 质子供体: 10
• LogD (pH = 5.5): -3.7575488
• LogD (pH = 7.4): -2.089995
• Log P: -1.7991893
• 摩尔折射率: 208.6616 cm^3
• 极化性: 81.253555 Å^3
• 极化表面积: 295.61 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false