(2S)-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)pentanedioic acid

• ChemBase ID: 215480
• Molecular Formular: C32H28N4O7
• Molecular Mass: 580.58732
• Monoisotopic Mass: 580.19579926
• 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)O)cccc1
• Canonical SMILES: OC(=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/C32H28N4O7/c1-17-10-12-18(13-11-17)28-27-21(19-6-2-4-8-22(19)33-27)16-25-30(40)36(32(43)35(25)28)24-9-5-3-7-20(24)29(39)34-23(31(41)42)14-15-26(37)38/h2-13,23,25,28,33H,14-16H2,1H3,(H,34,39)(H,37,38)(H,41,42)/t23-,25-,28?/m0/s1
• InChIKey: HWYKMNYSQUSHGN-ACKUFSNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)pentanedioic acid
• IUPAC Traditional name: (2S)-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)pentanedioic acid

Database IDs

• PubChem SID: 164271390
• PubChem CID: 16406061

CALCULATED PROPERTIES

• Acid pKa: 2.9923387
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.408994
• LogD (pH = 7.4): -3.0238335
• Log P: 3.715746
• Molar Refractivity: 153.9166 cm^3
• Polarizability: 59.7217 Å^3
• Polar Surface Area: 160.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds