N-[(1S)-1-{[2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 220698
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C([C@@H](NC(=O)C(n1cnc2c(c1=O)cccc2)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N5O3/c1-15(22(30)25-12-11-17-13-26-20-9-5-3-7-18(17)20)28-23(31)16(2)29-14-27-21-10-6-4-8-19(21)24(29)32/h3-10,13-16,26H,11-12H2,1-2H3,(H,25,30)(H,28,31)/t15-,16?/m0/s1
• InChIKey: WKBONKNLKZTFQC-VYRBHSGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-{[2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: N-[(1S)-1-{[2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]-2-(4-oxoquinazolin-3-yl)propanamide

Database IDs

• PubChem SID: 164276608
• PubChem CID: 42648648

CALCULATED PROPERTIES

• Acid pKa: 12.329526
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9861326
• LogD (pH = 7.4): 1.9872572
• Log P: 1.9872762
• Molar Refractivity: 122.845 cm^3
• Polarizability: 46.921764 Å^3
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds