(2S)-N-cyclopropyl-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}pentanamide

• ChemBase ID: 213780
• Molecular Formular: C28H30N4O3
• Molecular Mass: 470.5628
• Monoisotopic Mass: 470.23179084
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CC2)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NC1CC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C28H30N4O3/c1-3-15(2)23(27(34)29-16-12-13-16)31-26(33)22-14-20-17-8-6-7-11-21(17)30-24(20)25-18-9-4-5-10-19(18)28(35)32(22)25/h4-11,15-16,22-23,25,30H,3,12-14H2,1-2H3,(H,29,34)(H,31,33)/t15?,22-,23-,25?/m0/s1
• InChIKey: UQKXOZMHNISVTL-NAWCQHBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269690
• PubChem CID: 16405202

CALCULATED PROPERTIES

• Acid pKa: 12.403266
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2331398
• LogD (pH = 7.4): 3.233136
• Log P: 3.2331398
• Molar Refractivity: 132.6948 cm^3
• Polarizability: 52.11477 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds