Mal-Val-Ala-PAB-N(SO2Me)-Exatecan
HIT218850417
sdf文件结构编辑类似物检索
HIT ID: HIT218850417
Cas No:
分子式: C56H65FN8O15S
分子量: 1141.24
常用名: Mal-Val-Ala-PAB-N(SO2Me)-Exatecan
常用名: Mal-Val-Ala-PAB-N(SO2Me)-Exatecan
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: {4-[(2S)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]propanamido]phenyl}methyl N-[({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl}methoxy)methyl]-N-(2-methanesulfonylethyl)carbamate
IUPAC: {4-[(2S)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]propanamido]phenyl}methyl N-[({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl}methoxy)methyl]-N-(2-methanesulfonylethyl)carbamate
SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)COCN(CCS(C)(=O)=O)C(=O)OCc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN7C(=O)C=CC7=O)C(C)C)cc6)c(c3Cn1c2=O)c45
SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)COCN(CCS(C)(=O)=O)C(=O)OCc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN7C(=O)C=CC7=O)C(C)C)cc6)c(c3Cn1c2=O)c45
InChI key: FHSDCZBBSIHLRF-WCBFANADSA-N
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