(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-phenylpropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-hydroxybutanoic acid

• ChemBase编号: 130526
• 分子式: C153H225N43O49S
• 平均质量: 3482.7473
• 单一同位素质量: 3480.6157018
• SMILES: O=C(O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)CCCNC(=N)N)C(C)C)Cc1c[nH]c2ccccc12)C(O)C
• Canonical SMILES: NCCCC[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[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[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)O)C(O)C)CC(=O)N)CCSC)CC(C)C)Cc1c[nH]c2c1cccc2)CCC(=O)N)C(C)C)Cc1ccccc1)CC(=O)O)CCC(=O)N)C)CCCNC(=N)N)CCCNC(=N)N)CO)CC(=O)O)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)N)CO)CCC(=O)N)Cc1ccccc1)CO)CC(=O)O)Cc1ccc(cc1)O)CO
• InChI: InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78?,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1
• InChIKey: MASNOZXLGMXCHN-GVLKBUBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-phenylpropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-hydroxybutanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-phenylpropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-hydroxybutanoic acid
• 别名: Glucagon

登记号

• PubChem SID: 162224805
• PubChem CID: 16186314
• CHEMBL: 266481
• Chemspider ID: 10481928
• IUPHAR配体索引: 1136
• 美国药典/FDA物质标识码: 76LA80IG2G
• 维基百科标题: Glucagon

理论计算性质

• Acid pKa: 2.805531
• 质子受体: 58
• 质子供体: 55
• LogD (pH = 5.5): -27.471865
• LogD (pH = 7.4): -27.685574
• Log P: -27.470936
• 摩尔折射率: 880.9291 cm^3
• 极化性: 337.44458 Å^3
• 极化表面积: 1538.74 Å^2
• 可自由旋转的化学键: 113
• 里宾斯基五规则: false