Name: Valorphin TFA(144313-54-2(free base))
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212658694
Cas No:
常用名:Valorphin TFA(144313-54-2(free base))
常用名:Valorphin TFA(144313-54-2(free base))
别名:Valorphin TFA(144313-54-2(free bas))
IUPAC:(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-4-carbamoylbutanoic acid; trifluoroacetic acid
IUPAC:(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-4-carbamoylbutanoic acid; trifluoroacetic acid
InChI key:LSKCMSQINMJIPF-ZONNRZMQSA-N

分子式:C46H62F3N9O13
分子量:1006.047
氢键供体数 (HBD):11
氢键受体数 (HBA):12
LogP:-2.6976807
SMILES:OC(=O)C(F)(F)F.CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
SMILES:OC(=O)C(F)(F)F.CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O

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