(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-[3-(propan-2-yloxy)propyl]pentanamide

• ChemBase ID: 213871
• Molecular Formular: C31H38N4O4
• Molecular Mass: 530.65782
• Monoisotopic Mass: 530.28930572
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCOC(C)C)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCCCOC(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C31H38N4O4/c1-5-19(4)26(30(37)32-15-10-16-39-18(2)3)34-29(36)25-17-23-20-11-8-9-14-24(20)33-27(23)28-21-12-6-7-13-22(21)31(38)35(25)28/h6-9,11-14,18-19,25-26,28,33H,5,10,15-17H2,1-4H3,(H,32,37)(H,34,36)/t19?,25-,26-,28?/m0/s1
• InChIKey: NPBJHUNRDNYXMH-URDIEBQLSA-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-[3-(propan-2-yloxy)propyl]pentanamide
• IUPAC Traditional name: (2S)-N-(3-isopropoxypropyl)-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: 164269781
• PubChem CID: 16405222

CALCULATED PROPERTIES

• Acid pKa: 12.488257
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5539424
• LogD (pH = 7.4): 3.5539393
• Log P: 3.5539424
• Molar Refractivity: 150.5599 cm^3
• Polarizability: 59.06048 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds