Name: IRL-1038 TFA
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT218839830
Cas No:
常用名:IRL-1038 TFA
别名:IRL-1038 TFA(144602-02-8 Free base)
IUPAC:(3S)-3-[(2S)-2-[(2S)-2-{[(4R,7S,10S,13S,16R)-16-amino-7-benzyl-10-[(4-hydroxyphenyl)methyl]-6,9,12,15-tetraoxo-13-(propan-2-yl)-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-4-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid; trifluoroacetic acid
IUPAC:(3S)-3-[(2S)-2-[(2S)-2-{[(4R,7S,10S,13S,16R)-16-amino-7-benzyl-10-[(4-hydroxyphenyl)methyl]-6,9,12,15-tetraoxo-13-(propan-2-yl)-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-4-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-{[(1S,2S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid; trifluoroacetic acid
InChI key:KRHVBLJEAZCEEH-RDGKTMFJSA-N

分子式:C70H93F3N14O17S2
分子量:1523.71
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
SMILES:OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

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