(2S)-N-(furan-2-ylmethyl)-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}pentanamide

• ChemBase ID: 214749
• Molecular Formular: C30H30N4O4
• Molecular Mass: 510.5836
• Monoisotopic Mass: 510.22670546
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2occc2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)NCc1ccco1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H30N4O4/c1-17(2)14-24(28(35)31-16-18-8-7-13-38-18)33-29(36)25-15-22-19-9-5-6-12-23(19)32-26(22)27-20-10-3-4-11-21(20)30(37)34(25)27/h3-13,17,24-25,27,32H,14-16H2,1-2H3,(H,31,35)(H,33,36)/t24-,25-,27?/m0/s1
• InChIKey: WUHLDTZPDLLFDX-MVAOMIMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(furan-2-ylmethyl)-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
• IUPAC Traditional name: (2S)-N-(furan-2-ylmethyl)-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: 164270659
• PubChem CID: 16405430

CALCULATED PROPERTIES

• Acid pKa: 12.106197
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4743412
• LogD (pH = 7.4): 3.4743338
• Log P: 3.4743414
• Molar Refractivity: 142.5641 cm^3
• Polarizability: 55.615448 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds