HIT ID: HIT212711829
Cas No: 1447799-33-8
分子式: C46H72N10O15S
分子量: 1037.2
常用名: Reltecimod
氢键受体数 (HBA): 16
氢键供体数 (HBD): 13
LogP: -5.232201
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-{[(1R)-1-carboxyethyl]carbamoyl}propanoic acid
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-{[(1R)-1-carboxyethyl]carbamoyl}propanoic acid
SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C)C(O)=O
SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C)C(O)=O
InChI key: VRNHFZYMPDKTBS-WYUJEMNCSA-N
