(2S)-3-carbamoyl-2-({2-[(15S)-10-(3-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: 215752
• Molecular Formular: C31H27N5O7
• Molecular Mass: 581.57538
• Monoisotopic Mass: 581.19104823
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](CC(=O)N)C(=O)O)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)CC(=O)N
• InChI: InChI=1S/C31H27N5O7/c1-43-17-8-6-7-16(13-17)27-26-20(18-9-2-4-11-21(18)33-26)14-24-29(39)36(31(42)35(24)27)23-12-5-3-10-19(23)28(38)34-22(30(40)41)15-25(32)37/h2-13,22,24,27,33H,14-15H2,1H3,(H2,32,37)(H,34,38)(H,40,41)/t22-,24-,27?/m0/s1
• InChIKey: WRZKQFQEXDILRL-ZRUXRWDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-carbamoyl-2-({2-[(15S)-10-(3-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)-3-carbamoyl-2-({2-[(15S)-10-(3-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: 164271662
• PubChem CID: 16406309

CALCULATED PROPERTIES

• Acid pKa: 3.105009
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.41694647
• LogD (pH = 7.4): -1.5116695
• Log P: 1.9490495
• Molar Refractivity: 152.4058 cm^3
• Polarizability: 59.341537 Å^3
• Polar Surface Area: 175.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds