(2S)-5-carbamimidamido-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 201537
• Molecular Formular: C20H24N4O6
• Molecular Mass: 416.42776
• Monoisotopic Mass: 416.16958451
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CCCNC(=N)N)cc3)CCC2
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H24N4O6/c21-20(22)23-8-2-5-15(18(26)27)24-17(25)10-29-11-6-7-13-12-3-1-4-14(12)19(28)30-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,24,25)(H,26,27)(H4,21,22,23)/t15-/m0/s1
• InChIKey: QFAOEKMTYJBWGS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164257447
• PubChem CID: 1760275

CALCULATED PROPERTIES

• Acid pKa: 3.0809639
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.3135972
• LogD (pH = 7.4): -1.312253
• Log P: -1.3122692
• Molar Refractivity: 116.2575 cm^3
• Polarizability: 40.747234 Å^3
• Polar Surface Area: 163.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds