HIT ID: HIT212661682
Cas No: 1222319-87-0
分子式: C73H114N24O20S
分子量: 1679.92
常用名: Bombesin acetate(31362-50-2 free base)
常用名: Bombesin acetate(31362-50-2 free base)
氢键受体数 (HBA): 22
氢键供体数 (HBD): 23
LogP: -10.019509
IUPAC: N-{4-carbamimidamido-1-[(1-{[({2-carbamoyl-1-[(3-carbamoyl-1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamoyl]butyl}-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide; acetic acid
IUPAC: N-{4-carbamimidamido-1-[(1-{[({2-carbamoyl-1-[(3-carbamoyl-1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamoyl]butyl}-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide; acetic acid
SMILES: CC(O)=O.CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C1CCC(=O)N1)C(C)C)C(N)=O
SMILES: CC(O)=O.CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C1CCC(=O)N1)C(C)C)C(N)=O
InChI key: KWYGODXEILBTFB-UHFFFAOYSA-N
