CNI103
HIT219250687
sdf文件结构编辑类似物检索
HIT ID: HIT219250687
Cas No: 2366279-86-7
分子式: C116H180Cl2N36O26
分子量: 2565.84
常用名: CNI103
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-({2-[2-({[(1S)-5-{3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-[(naphthalen-2-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]propanamido}-1-carbamoylpentyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2,3-dichloropyridin-4-yl)formamido]-3,3-dimethylbutanamido]-3-methylpentanamido]-3-hydroxy-3-methylbutanamido]-3-methylpentanamido]-3-hydroxybutanamido]pentanediamide
IUPAC: (2S)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-({2-[2-({[(1S)-5-{3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-[(naphthalen-2-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]propanamido}-1-carbamoylpentyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2,3-dichloropyridin-4-yl)formamido]-3,3-dimethylbutanamido]-3-methylpentanamido]-3-hydroxy-3-methylbutanamido]-3-methylpentanamido]-3-hydroxybutanamido]pentanediamide
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccnc(Cl)c1Cl)C(C)(C)C)[C@@H](C)CC)C(C)(C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccnc(Cl)c1Cl)C(C)(C)C)[C@@H](C)CC)C(C)(C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O
InChI key: IWGFDOOSAUNWIB-RDJOYEBKSA-N
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