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

• ChemBase ID: 215748
• Molecular Formular: C28H33N7O8
• Molecular Mass: 595.60372
• Monoisotopic Mass: 595.23906105
• 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)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[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
• InChI: InChI=1S/C28H33N7O8/c29-22(36)13-12-19(23(37)33-20(26(40)41)11-6-14-31-27(30)42)32-24(38)21(15-16-7-2-1-3-8-16)35-25(39)17-9-4-5-10-18(17)34-28(35)43/h1-5,7-10,19-21H,6,11-15H2,(H2,29,36)(H,32,38)(H,33,37)(H,34,43)(H,40,41)(H3,30,31,42)/t19-,20-,21-/m0/s1
• InChIKey: NNIHFFYECFAHNW-ACRUOGEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271658
• PubChem CID: 16406305

CALCULATED PROPERTIES

• Acid pKa: 3.6999943
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -1.799415
• LogD (pH = 7.4): -3.3061297
• Log P: -6.0203567E-4
• Molar Refractivity: 151.9094 cm^3
• Polarizability: 57.546074 Å^3
• Polar Surface Area: 243.12 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds