(2S)-5-(carbamoylamino)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanamido]pentanoic acid

• ChemBase ID: 215788
• Molecular Formular: C29H36N6O7
• Molecular Mass: 580.63214
• Monoisotopic Mass: 580.26454752
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C29H36N6O7/c1-17(2)15-22(24(36)32-21(27(39)40)13-8-14-31-28(30)41)33-25(37)23(16-18-9-4-3-5-10-18)35-26(38)19-11-6-7-12-20(19)34-29(35)42/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,32,36)(H,33,37)(H,34,42)(H,39,40)(H3,30,31,41)/t21-,22-,23+/m0/s1
• InChIKey: IPCNGLXNPBRUGQ-RJGXRXQPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271698
• PubChem CID: 16406340

CALCULATED PROPERTIES

• Acid pKa: 3.8794498
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.788092
• LogD (pH = 7.4): -0.81053543
• Log P: 2.4136014
• Molar Refractivity: 152.9704 cm^3
• Polarizability: 58.08547 Å^3
• Polar Surface Area: 200.03 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds