(2S)-N-[2-(4-methoxyphenyl)ethyl]-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}propanamide

• ChemBase ID: 214217
• Molecular Formular: C31H30N4O4
• Molecular Mass: 522.5943
• Monoisotopic Mass: 522.22670546
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccc(cc2)OC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C31H30N4O4/c1-18(29(36)32-16-15-19-11-13-20(39-2)14-12-19)33-30(37)26-17-24-21-7-5-6-10-25(21)34-27(24)28-22-8-3-4-9-23(22)31(38)35(26)28/h3-14,18,26,28,34H,15-17H2,1-2H3,(H,32,36)(H,33,37)/t18-,26-,28?/m0/s1
• InChIKey: IMDLEIHGAJGDEZ-QYPLAPCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-methoxyphenyl)ethyl]-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-N-[2-(4-methoxyphenyl)ethyl]-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}propanamide

Database IDs

• PubChem SID: 164270127
• PubChem CID: 16405304

CALCULATED PROPERTIES

• Acid pKa: 12.302362
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2909744
• LogD (pH = 7.4): 3.2909696
• Log P: 3.2909744
• Molar Refractivity: 147.7178 cm^3
• Polarizability: 57.588715 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds