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

• ChemBase ID: 214722
• 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)C(CC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)NCc1ccco1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H30N4O4/c1-3-17(2)25(29(36)31-16-18-9-8-14-38-18)33-28(35)24-15-22-19-10-6-7-13-23(19)32-26(22)27-20-11-4-5-12-21(20)30(37)34(24)27/h4-14,17,24-25,27,32H,3,15-16H2,1-2H3,(H,31,36)(H,33,35)/t17?,24-,25-,27?/m0/s1
• InChIKey: CMFHTJHHNNSIRF-CURGDDTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(furan-2-ylmethyl)-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
• IUPAC Traditional name: (2S)-N-(furan-2-ylmethyl)-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: 164270632
• PubChem CID: 16405423

CALCULATED PROPERTIES

• Acid pKa: 12.072988
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.552295
• LogD (pH = 7.4): 3.5522869
• Log P: 3.552295
• Molar Refractivity: 142.4871 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