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

• ChemBase ID: 211616
• Molecular Formular: C26H30N6O7
• Molecular Mass: 538.5524
• Monoisotopic Mass: 538.21759733
• 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)C)Cc1ccccc1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N6O7/c1-15(21(33)30-19(24(36)37)12-7-13-28-25(27)38)29-22(34)20(14-16-8-3-2-4-9-16)32-23(35)17-10-5-6-11-18(17)31-26(32)39/h2-6,8-11,15,19-20H,7,12-14H2,1H3,(H,29,34)(H,30,33)(H,31,39)(H,36,37)(H3,27,28,38)/t15-,19-,20-/m0/s1
• InChIKey: OAIQRRBUDHZSIV-YSSFQJQWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267526
• PubChem CID: 16403969

CALCULATED PROPERTIES

• Acid pKa: 3.7338936
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.6065692
• LogD (pH = 7.4): -2.1320584
• Log P: 1.1594913
• Molar Refractivity: 139.2968 cm^3
• Polarizability: 52.599976 Å^3
• Polar Surface Area: 200.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds