(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]butanamide

• ChemBase ID: 214235
• Molecular Formular: C30H36N4O4
• Molecular Mass: 516.63124
• Monoisotopic Mass: 516.27365565
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCOC(C)C)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(OCCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H36N4O4/c1-17(2)25(29(36)31-14-9-15-38-18(3)4)33-28(35)24-16-22-19-10-7-8-13-23(19)32-26(22)27-20-11-5-6-12-21(20)30(37)34(24)27/h5-8,10-13,17-18,24-25,27,32H,9,14-16H2,1-4H3,(H,31,36)(H,33,35)/t24-,25-,27?/m0/s1
• InChIKey: UNBUTAWPPGPIEL-MVAOMIMOSA-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]butanamide
• 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}butanamide

Database IDs

• PubChem SID: 164270145
• PubChem CID: 16405309

CALCULATED PROPERTIES

• Acid pKa: 12.4640255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1093738
• LogD (pH = 7.4): 3.1093705
• Log P: 3.1093738
• Molar Refractivity: 145.9589 cm^3
• Polarizability: 57.218365 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds