(2S)-5-[(diaminomethylidene)amino]-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-(2-{1-[2-oxo-2-(4-{10-oxo-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}piperazin-1-yl)ethyl]cyclopentyl}acetamido)pentanamide

• ChemBase ID: 126151
• Molecular Formular: C49H57N11O6
• Molecular Mass: 896.04698
• Monoisotopic Mass: 895.4493286
• SMILES: O=c1n(c2ccccc2)n(c2ccccc2)c(=O)n1CCNC(=O)[C@@H](NC(=O)CC1(CCCC1)CC(=O)N1CCN(C2c3c(cccc3)NC(=O)c3ccccc23)CC1)CCCN=C(N)N
• Canonical SMILES: NC(=NCCC[C@@H](C(=O)NCCn1c(=O)n(n(c1=O)c1ccccc1)c1ccccc1)NC(=O)CC1(CCCC1)CC(=O)N1CCN(CC1)C1c2ccccc2NC(=O)c2c1cccc2)N
• InChI: InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43?/m0/s1
• InChIKey: RSJAXPUYVJKAAA-JPGJPTAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-[(diaminomethylidene)amino]-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-(2-{1-[2-oxo-2-(4-{10-oxo-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}piperazin-1-yl)ethyl]cyclopentyl}acetamido)pentanamide
• IUPAC Traditional name: (2S)-5-[(diaminomethylidene)amino]-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-(2-{1-[2-oxo-2-(4-{10-oxo-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}piperazin-1-yl)ethyl]cyclopentyl}acetamido)pentanamide
• Synonyms: BIIE-0246; BIIE-0246

Database IDs

• CAS Number: 246146-55-4
• PubChem SID: 162220492
• PubChem CID: 9811493
• Chemspider ID: 7987248
• IUPHAR ligand ID: 1547
• Wikipedia Title: BIIE-0246

CALCULATED PROPERTIES

• Acid pKa: 11.573681
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.440432
• LogD (pH = 7.4): 1.2303647
• Log P: 3.2905564
• Molar Refractivity: 249.8089 cm^3
• Polarizability: 95.095375 Å^3
• Polar Surface Area: 219.11 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false