HIT ID: HIT212659317
Cas No: 217082-60-5
分子式: C69H108N22O16S
分子量: 1533.82
常用名: [Pyr1]-Apelin-13
氢键受体数 (HBA): 24
氢键供体数 (HBD): 20
LogP: -9.507308
IUPAC: 2-({1-[2-({1-[2-(6-amino-2-{2-[2-(2-{5-carbamimidamido-2-[(1-{5-carbamimidamido-2-[(5-oxopyrrolidin-2-yl)formamido]pentanoyl}pyrrolidin-2-yl)formamido]pentanamido}-4-methylpentanamido)-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanamido}hexanamido)acetyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid
IUPAC: 2-({1-[2-({1-[2-(6-amino-2-{2-[2-(2-{5-carbamimidamido-2-[(1-{5-carbamimidamido-2-[(5-oxopyrrolidin-2-yl)formamido]pentanoyl}pyrrolidin-2-yl)formamido]pentanamido}-4-methylpentanamido)-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanamido}hexanamido)acetyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid
SMILES: CSCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O
SMILES: CSCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O
InChI key: GGMAXEWLXWJGSF-UHFFFAOYSA-N
