(2S)-N-(3-methoxypropyl)-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}-3-phenylpropanamide

• ChemBase ID: 214973
• Molecular Formular: C32H32N4O4
• Molecular Mass: 536.62088
• Monoisotopic Mass: 536.24235552
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCOC)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C32H32N4O4/c1-40-17-9-16-33-30(37)26(18-20-10-3-2-4-11-20)35-31(38)27-19-24-21-12-7-8-15-25(21)34-28(24)29-22-13-5-6-14-23(22)32(39)36(27)29/h2-8,10-15,26-27,29,34H,9,16-19H2,1H3,(H,33,37)(H,35,38)/t26-,27-,29?/m0/s1
• InChIKey: MTUGQORYAVRRCM-DARYULOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methoxypropyl)-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}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-(3-methoxypropyl)-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}-3-phenylpropanamide

Database IDs

• PubChem SID: 164270883
• PubChem CID: 16405631

CALCULATED PROPERTIES

• Acid pKa: 12.368048
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.104822
• LogD (pH = 7.4): 3.1048179
• Log P: 3.104822
• Molar Refractivity: 152.4149 cm^3
• Polarizability: 59.44842 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds