(2S)-N-(3-methylbutyl)-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: 214616
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCC(C)C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)C
• InChI: InChI=1S/C27H30N4O3/c1-15(2)12-13-28-25(32)16(3)29-26(33)22-14-20-17-8-6-7-11-21(17)30-23(20)24-18-9-4-5-10-19(18)27(34)31(22)24/h4-11,15-16,22,24,30H,12-14H2,1-3H3,(H,28,32)(H,29,33)/t16-,22-,24?/m0/s1
• InChIKey: WZFJFCNMZVBIJE-SELUSXSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methylbutyl)-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-methylbutyl)-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: 164270526
• PubChem CID: 16405403

CALCULATED PROPERTIES

• Acid pKa: 12.521183
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0464294
• LogD (pH = 7.4): 3.0464265
• Log P: 3.0464296
• Molar Refractivity: 130.3092 cm^3
• Polarizability: 51.00239 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