4-[(2S)-5-(carbamoylamino)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanamido]butanoic acid

• ChemBase ID: 215093
• Molecular Formular: C27H34N4O8
• Molecular Mass: 542.58086
• Monoisotopic Mass: 542.23766407
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)NCCCC(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)NCCCC(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C27H34N4O8/c1-14-16(3)38-21-13-22-19(12-18(14)21)15(2)17(26(36)39-22)8-9-23(32)31-20(6-4-11-30-27(28)37)25(35)29-10-5-7-24(33)34/h12-13,20H,4-11H2,1-3H3,(H,29,35)(H,31,32)(H,33,34)(H3,28,30,37)/t20-/m0/s1
• InChIKey: JTDOAMTVIMBOOQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-5-(carbamoylamino)-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanamido]butanoic acid
• IUPAC Traditional name: 4-[(2S)-5-(carbamoylamino)-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanamido]butanoic acid

Database IDs

• PubChem SID: 164271003
• PubChem CID: 16405733

CALCULATED PROPERTIES

• Acid pKa: 4.1401577
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.66347384
• LogD (pH = 7.4): -2.3612676
• Log P: 0.7120098
• Molar Refractivity: 140.4741 cm^3
• Polarizability: 54.752686 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds