Name: MMAE-SMCC
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212668029
Cas No:2021179-11-1
常用名:MMAE-SMCC
IUPAC:2,5-dioxopyrrolidin-1-yl 4-({3-[(2-{[(1S)-1-{[(1S)-1-{[(3R,4R,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](methyl)carbamoyl}ethyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}methyl)cyclohexane-1-carboxylate
IUPAC:2,5-dioxopyrrolidin-1-yl 4-({3-[(2-{[(1S)-1-{[(1S)-1-{[(3R,4R,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](methyl)carbamoyl}ethyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}methyl)cyclohexane-1-carboxylate
InChI key:KPJLIFRLZIUVFO-AREODUGYSA-N

分子式:C58H89N7O14S
分子量:1140.45
氢键供体数 (HBD):3
氢键受体数 (HBA):13
LogP:3.6103592
SMILES:[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCSC1CC(=O)N(CC2CCC(CC2)C(=O)ON2C(=O)CCC2=O)C1=O)C(C)C
SMILES:[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCSC1CC(=O)N(CC2CCC(CC2)C(=O)ON2C(=O)CCC2=O)C1=O)C(C)C

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