Name: MC-Val-Cit-PAB-Indibulin
Rating: 5 (10 reviews)

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sdf 文件

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类似物检索

HIT ID:HIT212667996
Cas No:2055896-95-0
常用名:MC-Val-Cit-PAB-Indibulin
IUPAC:1-({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)-4-(2-{1-[(4-chlorophenyl)methyl]-1H-indol-3-yl}-2-oxoacetamido)pyridin-1-ium
IUPAC:1-({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)-4-(2-{1-[(4-chlorophenyl)methyl]-1H-indol-3-yl}-2-oxoacetamido)pyridin-1-ium
InChI key:QLPCKALAMKCOEG-FQDNZFBXSA-O

分子式:C50H55ClN9O8
分子量:945.49
氢键供体数 (HBD):6
氢键受体数 (HBA):8
LogP:0.8040903
SMILES:CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2ccc(NC(=O)C(=O)c3cn(Cc4ccc(Cl)cc4)c4ccccc34)cc2)cc1 |c:15|
SMILES:CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2ccc(NC(=O)C(=O)c3cn(Cc4ccc(Cl)cc4)c4ccccc34)cc2)cc1 |c:15|

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