(2R)-5-carbamimidamido-2-{2-[(2S)-2-{[3-(4-fluorophenyl)-7-hydroxy-4-oxo-4H-chromen-2-yl]formamido}-3-phenylpropanamido]-4-methylpentanamido}pentanoic acid

• ChemBase ID: 184571
• Molecular Formular: C37H41FN6O8
• Molecular Mass: 716.7552432
• Monoisotopic Mass: 716.29699052
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccc(cc1)F)C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CC(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1c1ccc(cc1)F)Cc1ccccc1)C
• InChI: InChI=1S/C37H41FN6O8/c1-20(2)17-27(33(47)42-26(36(50)51)9-6-16-41-37(39)40)43-34(48)28(18-21-7-4-3-5-8-21)44-35(49)32-30(22-10-12-23(38)13-11-22)31(46)25-15-14-24(45)19-29(25)52-32/h3-5,7-8,10-15,19-20,26-28,45H,6,9,16-18H2,1-2H3,(H,42,47)(H,43,48)(H,44,49)(H,50,51)(H4,39,40,41)/t26-,27?,28+/m1/s1
• InChIKey: MINBUKAFVRAUDG-UNQNHFTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-{2-[(2S)-2-{[3-(4-fluorophenyl)-7-hydroxy-4-oxo-4H-chromen-2-yl]formamido}-3-phenylpropanamido]-4-methylpentanamido}pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-{2-[(2S)-2-{[3-(4-fluorophenyl)-7-hydroxy-4-oxochromen-2-yl]formamido}-3-phenylpropanamido]-4-methylpentanamido}pentanoic acid

Database IDs

• PubChem SID: 164240481
• PubChem CID: 16396014

CALCULATED PROPERTIES

• Acid pKa: 3.6859539
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): 1.5150753
• LogD (pH = 7.4): 0.583877
• Log P: 1.5352852
• Molar Refractivity: 198.8534 cm^3
• Polarizability: 71.84498 Å^3
• Polar Surface Area: 233.03 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds