(2S)-4-carbamoyl-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)butanoic acid

• ChemBase ID: 215550
• Molecular Formular: C32H29N5O7
• Molecular Mass: 595.60196
• Monoisotopic Mass: 595.20669829
• 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)N)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)N
• InChI: InChI=1S/C32H29N5O7/c1-44-18-12-10-17(11-13-18)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: IQMWCTKINYONEG-ACKUFSNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-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)butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-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)butanoic acid

Database IDs

• PubChem SID: 164271460
• PubChem CID: 16406126

CALCULATED PROPERTIES

• Acid pKa: 3.1836226
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.054990716
• LogD (pH = 7.4): -1.2105771
• Log P: 2.2377107
• Molar Refractivity: 157.1608 cm^3
• Polarizability: 61.176884 Å^3
• Polar Surface Area: 175.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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