diSPhMC-Asn-Pro-Val-PABC-MMAE
HIT218849254
sdf文件结构编辑类似物检索
HIT ID: HIT218849254
Cas No: 2893871-68-4
分子式: C83H115N11O16S2
分子量: 1587.01
常用名: diSPhMC-Asn-Pro-Val-PABC-MMAE
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: {4-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-{6-[2,5-dioxo-3,4-bis(phenylsulfanyl)-2,5-dihydro-1H-pyrrol-1-yl]hexanamido}propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]-N-methylcarbamate
IUPAC: {4-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-{6-[2,5-dioxo-3,4-bis(phenylsulfanyl)-2,5-dihydro-1H-pyrrol-1-yl]hexanamido}propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]-N-methylcarbamate
SMILES: [H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CCCCCN2C(=O)C(Sc3ccccc3)=C(Sc3ccccc3)C2=O)C(C)C)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1
SMILES: [H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CCCCCN2C(=O)C(Sc3ccccc3)=C(Sc3ccccc3)C2=O)C(C)C)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1
InChI key: MADBCUVZKCPOGY-LQYUVZCHSA-N
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