(2S)-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}-N-propylpentanamide

• ChemBase ID: 214168
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCNC(=O)[C@H](C(CC)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H32N4O3/c1-4-14-29-27(34)23(16(3)5-2)31-26(33)22-15-20-17-10-8-9-13-21(17)30-24(20)25-18-11-6-7-12-19(18)28(35)32(22)25/h6-13,16,22-23,25,30H,4-5,14-15H2,1-3H3,(H,29,34)(H,31,33)/t16?,22-,23-,25?/m0/s1
• InChIKey: MNMSMIKFGDRZDJ-YLUPUGMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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}-N-propylpentanamide
• IUPAC Traditional name: (2S)-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}-N-propylpentanamide

Database IDs

• PubChem SID: 164270078
• PubChem CID: 16405291

CALCULATED PROPERTIES

• Acid pKa: 12.467837
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6469057
• LogD (pH = 7.4): 3.6469023
• Log P: 3.6469057
• Molar Refractivity: 134.7562 cm^3
• Polarizability: 52.845226 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds