(2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-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}butanamide

• ChemBase ID: 214270
• Molecular Formular: C32H30N4O5
• Molecular Mass: 550.6044
• Monoisotopic Mass: 550.22162008
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2cc4c(OCO4)cc2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc2c(c1)OCO2)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C32H30N4O5/c1-17(2)27(31(38)33-15-18-11-12-25-26(13-18)41-16-40-25)35-30(37)24-14-22-19-7-5-6-10-23(19)34-28(22)29-20-8-3-4-9-21(20)32(39)36(24)29/h3-13,17,24,27,29,34H,14-16H2,1-2H3,(H,33,38)(H,35,37)/t24-,27-,29?/m0/s1
• InChIKey: IXOQECKJVXPOTO-RDPNNQSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-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}butanamide
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-3-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}butanamide

Database IDs

• PubChem SID: 164270180
• PubChem CID: 16405321

CALCULATED PROPERTIES

• Acid pKa: 12.115002
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6707132
• LogD (pH = 7.4): 3.6707058
• Log P: 3.6707132
• Molar Refractivity: 151.2621 cm^3
• Polarizability: 59.37391 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds