HIT ID: HIT212709466
Cas No: 1207610-07-8
分子式: C69H81N11O17S
分子量: 1368.53
常用名: LDV FITC
氢键受体数 (HBA): 17
氢键供体数 (HBD): 14
LogP: 4.398064
IUPAC: 4-{[(5-carboxy-5-{2-[2-({1-[2-(3-carboxy-2-{4-methyl-2-[2-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]pentanamido}propanamido)-3-methylbutanoyl]pyrrolidin-2-yl}formamido)propanamido]propanamido}pentyl)carbamothioyl]amino}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
IUPAC: 4-{[(5-carboxy-5-{2-[2-({1-[2-(3-carboxy-2-{4-methyl-2-[2-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]pentanamido}propanamido)-3-methylbutanoyl]pyrrolidin-2-yl}formamido)propanamido]propanamido}pentyl)carbamothioyl]amino}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
SMILES: CC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NC(CC(O)=O)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCNC(=S)Nc1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(O)=O
SMILES: CC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NC(CC(O)=O)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCNC(=S)Nc1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(O)=O
InChI key: PAAUNHNWVWSJKI-UHFFFAOYSA-N
