Name: AF 12198 Acetate
Rating: 5 (10 reviews)

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HIT ID:HIT213840571
Cas No:
常用名:AF 12198 Acetate
别名:AF 12198 Acetate (185413-30-3 Free base)
别名:AF 12198 Acetate (185413-30-3 Free base)
IUPAC:(4S)-4-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-{[(1S)-1-{[(1S)-1-[(azetidine-2-carbonyl)[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl]-3-carbamoylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-phenylpropanamido]butanoic acid; acetic acid
IUPAC:(4S)-4-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-{[(1S)-1-{[(1S)-1-[(azetidine-2-carbonyl)[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl]-3-carbamoylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-[(2S)-2-acetamido-3-phenylpropanamido]butanoic acid; acetic acid
InChI key:NPNDQEWVMDHHAU-LCFIWKQBSA-N

分子式:C98H127N19O24
分子量:1955.203
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)N(C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)O)C(=O)C1CCN1)C(N)=O
SMILES:CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)N(C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@@H](C)O)C(=O)C1CCN1)C(N)=O

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