(2S)-3-(1H-indol-3-yl)-2-[(2R)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanamido]propanoic acid

• ChemBase ID: 195786
• Molecular Formular: C29H29N3O7
• Molecular Mass: 531.55646
• Monoisotopic Mass: 531.20055028
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)C)cc3)CCCC2
• Canonical SMILES: O=C(N[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C29H29N3O7/c1-16(27(34)32-24(28(35)36)12-17-14-30-23-9-5-4-6-19(17)23)31-26(33)15-38-18-10-11-21-20-7-2-3-8-22(20)29(37)39-25(21)13-18/h4-6,9-11,13-14,16,24,30H,2-3,7-8,12,15H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t16-,24+/m1/s1
• InChIKey: VIRHHEQMCQPPFZ-GYCJOSAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[(2R)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[(2R)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanamido]propanoic acid

Database IDs

• PubChem SID: 164251696
• PubChem CID: 16398653

CALCULATED PROPERTIES

• Acid pKa: 3.800337
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2042085
• LogD (pH = 7.4): -0.3561596
• Log P: 2.9060786
• Molar Refractivity: 140.4356 cm^3
• Polarizability: 55.487766 Å^3
• Polar Surface Area: 146.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds