(2S)-4-carbamoyl-2-({2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)butanoic acid

• ChemBase ID: 215150
• Molecular Formular: C32H29N5O6
• Molecular Mass: 579.60256
• Monoisotopic Mass: 579.21178367
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CCC(=O)N)cccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H29N5O6/c1-17-10-12-18(13-11-17)28-27-21(19-6-2-4-8-22(19)34-27)16-25-30(40)37(32(43)36(25)28)24-9-5-3-7-20(24)29(39)35-23(31(41)42)14-15-26(33)38/h2-13,23,25,28,34H,14-16H2,1H3,(H2,33,38)(H,35,39)(H,41,42)/t23-,25-,28?/m0/s1
• InChIKey: MWIMSGXJCIVHEU-ACKUFSNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-({2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-({2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)butanoic acid

Database IDs

• PubChem SID: 164271060
• PubChem CID: 16405782

CALCULATED PROPERTIES

• Acid pKa: 3.1836226
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6161019
• LogD (pH = 7.4): -0.53948444
• Log P: 2.9088032
• Molar Refractivity: 155.7388 cm^3
• Polarizability: 60.40444 Å^3
• Polar Surface Area: 165.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds