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

• ChemBase ID: 215136
• 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)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([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/c1-3-17(2)23(25(37)32-21(27(39)40)14-9-15-31-28(30)41)34-24(36)22(16-18-10-5-4-6-11-18)35-26(38)19-12-7-8-13-20(19)33-29(35)42/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,32,37)(H,33,42)(H,34,36)(H,39,40)(H3,30,31,41)/t17?,21-,22+,23-/m0/s1
• InChIKey: JRIRYTIZEVHCKZ-GFONPWLDSA-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]-3-methylpentanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]pentanoic acid

Database IDs

• PubChem SID: 164271046
• PubChem CID: 16405770

CALCULATED PROPERTIES

• Acid pKa: 3.8794498
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.8660457
• LogD (pH = 7.4): -0.7325822
• Log P: 2.4915552
• Molar Refractivity: 152.8934 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