(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-(oxolan-2-ylmethyl)pentanamide

• ChemBase ID: 214073
• Molecular Formular: C30H34N4O4
• Molecular Mass: 514.61536
• Monoisotopic Mass: 514.25800559
• 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/C30H34N4O4/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/h4-7,10-13,17-18,24-25,27,32H,3,8-9,14-16H2,1-2H3,(H,31,36)(H,33,35)/t17?,18?,24-,25-,27?/m0/s1
• InChIKey: LZHWTBSLFVCYEU-IGWRFXAISA-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-(oxolan-2-ylmethyl)pentanamide
• IUPAC Traditional 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-(oxolan-2-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164269983
• PubChem CID: 16405270

CALCULATED PROPERTIES

• Acid pKa: 12.401347
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1861641
• LogD (pH = 7.4): 3.1861606
• Log P: 3.1861644
• Molar Refractivity: 143.7383 cm^3
• Polarizability: 56.489674 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds