(2S)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 215590
• Molecular Formular: C26H29N3O6
• Molecular Mass: 479.52496
• Monoisotopic Mass: 479.20563566
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C26H29N3O6/c30-20-11-9-17(10-12-20)14-21(25(33)34)27-23(31)8-2-1-5-13-28-24(32)22-15-18-6-3-4-7-19(18)16-29(22)26(28)35/h3-4,6-7,9-12,21-22,30H,1-2,5,8,13-16H2,(H,27,31)(H,33,34)/t21-,22-/m0/s1
• InChIKey: SGHIPUDQOSQOLZ-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• PubChem SID: 164271500
• PubChem CID: 16406164

CALCULATED PROPERTIES

• Log P: 2.6824863
• Molar Refractivity: 127.1453 cm^3
• Polarizability: 49.038986 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 3.8560576
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0343567
• LogD (pH = 7.4): -0.5566378

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds