(2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-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: 214786
• Molecular Formular: C32H28N4O8
• Molecular Mass: 596.58672
• Monoisotopic Mass: 596.19071388
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CCC(=O)O)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C32H28N4O8/c1-44-18-12-10-17(11-13-18)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: DNFYWRMTBQKELJ-ACKUFSNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(15S)-10-(4-methoxyphenyl)-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-methoxyphenyl)-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: 164270696
• PubChem CID: 16405463

CALCULATED PROPERTIES

• Acid pKa: 2.9923387
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.0800866
• LogD (pH = 7.4): -3.6949263
• Log P: 3.0446532
• Molar Refractivity: 155.3386 cm^3
• Polarizability: 60.49862 Å^3
• Polar Surface Area: 169.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds