Name: TRV120056 acetate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214432513
Cas No:2863657-25-2
常用名:TRV120056 acetate
别名:TRV120056 acetate (40678-47-5 Free base)
别名:TRV120056 acetate (40678-47-5 Free base)
IUPAC:(3S)-3-amino-3-{[(1R)-4-carbamimidamido-1-{[(1R)-1-{[(1S)-1-{[(1R,2R)-1-{[(2S)-1-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid; acetic acid
IUPAC:(3S)-3-amino-3-{[(1R)-4-carbamimidamido-1-{[(1R)-1-{[(1S)-1-{[(1R,2R)-1-{[(2S)-1-[(2S)-2-[(carboxymethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid; acetic acid
InChI key:MXEBRXTVOYSEJO-CFPRVXRISA-N

分子式:C45H69N13O14
分子量:1016.124
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.[H][C@](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)NCC(O)=O
SMILES:CC(O)=O.[H][C@](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)NCC(O)=O

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