Selepressin
HIT212713642
sdf文件结构编辑类似物检索
HIT ID: HIT212713642
Cas No: 876296-47-8
分子式: C46H73N13O11S2
分子量: 1048.29
常用名: Selepressin
氢键受体数 (HBA): 13
氢键供体数 (HBD): 12
LogP: -4.9349556
IUPAC: (2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-16-benzyl-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-10-(3-carbamoylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(propan-2-yl)amino]pentanamide
IUPAC: (2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-16-benzyl-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-10-(3-carbamoylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(propan-2-yl)amino]pentanamide
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O
InChI key: JCVQBJTWWDYUFQ-MRUTUVJXSA-N
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TargetMol
SC
10600 购物车
Mcule
SC
72704-5周 购物车
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