HIT ID: HIT213840169
Cas No: TP1930L1
分子式: C76H117N19O22S
分子量: 1680.94
常用名: Spexin acetate(1370290-58-6 free base)
常用名: Spexin acetate(1370290-58-6 free base)
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (4S)-4-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]propanamido]-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]hexanamido]acetamido}propanamido]-4-carbamoylbutanoic acid; acetic acid
IUPAC: (4S)-4-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]propanamido]-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]hexanamido]acetamido}propanamido]-4-carbamoylbutanoic acid; acetic acid
SMILES: CC(O)=O.CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(N)=O
SMILES: CC(O)=O.CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(N)=O
InChI key: HRDMOWADLLDMFN-OKXMVFADSA-N