(1r,4r)-4-{[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 215684
• Molecular Formular: C30H35N5O7
• Molecular Mass: 577.6282
• Monoisotopic Mass: 577.25364849
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C30H35N5O7/c31-25(36)15-14-23(26(37)32-17-19-10-12-20(13-11-19)29(40)41)33-27(38)24(16-18-6-2-1-3-7-18)35-28(39)21-8-4-5-9-22(21)34-30(35)42/h1-9,19-20,23-24H,10-17H2,(H2,31,36)(H,32,37)(H,33,38)(H,34,42)(H,40,41)/t19-,20-,23-,24-/m0/s1
• InChIKey: ABBKSIZGWQRDPF-TZYAJKAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]butanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164271594
• PubChem CID: 16406249

CALCULATED PROPERTIES

• Acid pKa: 4.277738
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.1354346
• LogD (pH = 7.4): -0.5982936
• Log P: 2.3808465
• Molar Refractivity: 152.4841 cm^3
• Polarizability: 58.04624 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds