(2S)-4-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: 213929
• 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)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(OCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C)C
• InChI: InChI=1S/C31H38N4O4/c1-18(2)16-25(29(36)32-14-9-15-39-19(3)4)34-30(37)26-17-23-20-10-7-8-13-24(20)33-27(23)28-21-11-5-6-12-22(21)31(38)35(26)28/h5-8,10-13,18-19,25-26,28,33H,9,14-17H2,1-4H3,(H,32,36)(H,34,37)/t25-,26-,28?/m0/s1
• InChIKey: YOCQUNVBQPUVBG-QIELNMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-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)-4-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: 164269839
• PubChem CID: 16405234

CALCULATED PROPERTIES

• Acid pKa: 12.52405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4759886
• LogD (pH = 7.4): 3.4759858
• Log P: 3.4759889
• Molar Refractivity: 150.6369 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