(2S)-N-[(3,4-dimethoxyphenyl)methyl]-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: 214378
• Molecular Formular: C31H30N4O5
• Molecular Mass: 538.5937
• Monoisotopic Mass: 538.22162008
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2cc(c(cc2)OC)OC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1cc(CNC(=O)[C@@H](NC(=O)[C@@H]2Cc3c(C4N2C(=O)c2c4cccc2)[nH]c2c3cccc2)C)ccc1OC
• InChI: InChI=1S/C31H30N4O5/c1-17(29(36)32-16-18-12-13-25(39-2)26(14-18)40-3)33-30(37)24-15-22-19-8-6-7-11-23(19)34-27(22)28-20-9-4-5-10-21(20)31(38)35(24)28/h4-14,17,24,28,34H,15-16H2,1-3H3,(H,32,36)(H,33,37)/t17-,24-,28?/m0/s1
• InChIKey: IELHDFYIBCSKNT-CBRZICSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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: 164270288
• PubChem CID: 16405345

CALCULATED PROPERTIES

• Acid pKa: 12.148444
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.844642
• LogD (pH = 7.4): 2.844635
• Log P: 2.844642
• Molar Refractivity: 149.426 cm^3
• Polarizability: 58.26353 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds