Name: Oxytocin parallel dimer
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214322920
Cas No:19645-28-4
常用名:Oxytocin parallel dimer
IUPAC:(2S)-N-(carbamoylmethyl)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,24-diamino-13,30-bis[(2S)-butan-2-yl]-10,33-bis(2-carbamoylethyl)-7,36-bis(carbamoylmethyl)-39-[(2S)-2-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]-16,27-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,25,28,31,34,37-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,26,29,32,35,38-decaazacyclotetracontane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanamide
IUPAC:(2S)-N-(carbamoylmethyl)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,24-diamino-13,30-bis[(2S)-butan-2-yl]-10,33-bis(2-carbamoylethyl)-7,36-bis(carbamoylmethyl)-39-[(2S)-2-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl]-16,27-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,25,28,31,34,37-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,26,29,32,35,38-decaazacyclotetracontane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanamide
InChI key:QJTGOPRBCPCYLF-AQFNFDSMSA-N

分子式:C86H132N24O24S4
分子量:2014.39
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
SMILES:[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

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