(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)propanoic acid

• ChemBase ID: 212469
• Molecular Formular: C30H26N4O6
• Molecular Mass: 538.55064
• Monoisotopic Mass: 538.18523457
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C30H26N4O6/c1-16(29(37)38)31-27(35)20-8-4-6-10-23(20)34-28(36)24-15-21-19-7-3-5-9-22(19)32-25(21)26(33(24)30(34)39)17-11-13-18(40-2)14-12-17/h3-14,16,24,26,32H,15H2,1-2H3,(H,31,35)(H,37,38)/t16-,24-,26?/m0/s1
• InChIKey: OBFMOESPLMHQPY-GORLQWCBSA-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)propanoic 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)propanoic acid

Database IDs

• PubChem SID: 164268379
• PubChem CID: 16404477

CALCULATED PROPERTIES

• Acid pKa: 3.1301446
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0551684
• LogD (pH = 7.4): -0.05914284
• Log P: 3.397804
• Molar Refractivity: 144.5482 cm^3
• Polarizability: 56.258907 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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