(2S)-2-({2-[(15S)-10-(3-chlorophenyl)-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)butanedioic acid

• ChemBase ID: 215609
• Molecular Formular: C30H23ClN4O7
• Molecular Mass: 586.97922
• Monoisotopic Mass: 586.12552678
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)cccc1
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H23ClN4O7/c31-16-7-5-6-15(12-16)26-25-19(17-8-1-3-10-20(17)32-25)13-23-28(39)35(30(42)34(23)26)22-11-4-2-9-18(22)27(38)33-21(29(40)41)14-24(36)37/h1-12,21,23,26,32H,13-14H2,(H,33,38)(H,36,37)(H,40,41)/t21-,23-,26?/m0/s1
• InChIKey: FNXNDWCDMQMYDX-OYICLKKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(15S)-10-(3-chlorophenyl)-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)butanedioic acid
• IUPAC Traditional name: (2S)-2-({2-[(15S)-10-(3-chlorophenyl)-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)butanedioic acid

Database IDs

• PubChem SID: 164271519
• PubChem CID: 16406181

CALCULATED PROPERTIES

• Acid pKa: 3.0040293
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.29852352
• LogD (pH = 7.4): -2.4955513
• Log P: 3.517708
• Molar Refractivity: 148.9252 cm^3
• Polarizability: 58.03276 Å^3
• Polar Surface Area: 160.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds