(2S)-5-(carbamoylamino)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]pentanoic acid

• ChemBase ID: 215519
• Molecular Formular: C25H26N6O6
• Molecular Mass: 506.51054
• Monoisotopic Mass: 506.19138258
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N6O6/c26-24(36)27-11-5-10-19(23(34)35)29-21(32)20(12-14-13-28-17-8-3-1-6-15(14)17)31-22(33)16-7-2-4-9-18(16)30-25(31)37/h1-4,6-9,13,19-20,28H,5,10-12H2,(H,29,32)(H,30,37)(H,34,35)(H3,26,27,36)/t19-,20+/m0/s1
• InChIKey: WNIHEQITLFEBKU-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164271429
• PubChem CID: 16406099

CALCULATED PROPERTIES

• Acid pKa: 3.527423
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -0.17052364
• LogD (pH = 7.4): -1.572285
• Log P: 1.7947723
• Molar Refractivity: 133.0859 cm^3
• Polarizability: 50.97392 Å^3
• Polar Surface Area: 186.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds