tert-butyl N-[(2S)-3-{4-[(isoquinoline-5-sulfonyl)oxy]phenyl}-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-methylcarbamate

• ChemBase ID: 171616
• Molecular Formular: C34H38N4O6S
• Molecular Mass: 630.75372
• Monoisotopic Mass: 630.25120596
• SMILES: c1(C[C@@H](C(=O)N2CCN(CC2)c2ccccc2)N(C)C(=O)OC(C)(C)C)ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2
• Canonical SMILES: O=C(N([C@H](C(=O)N1CCN(CC1)c1ccccc1)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2)C)OC(C)(C)C
• InChI: InChI=1S/C34H38N4O6S/c1-34(2,3)43-33(40)36(4)30(32(39)38-21-19-37(20-22-38)27-10-6-5-7-11-27)23-25-13-15-28(16-14-25)44-45(41,42)31-12-8-9-26-24-35-18-17-29(26)31/h5-18,24,30H,19-23H2,1-4H3/t30-/m0/s1
• InChIKey: ZUZAUVUCIRBYEE-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-3-{4-[(isoquinoline-5-sulfonyl)oxy]phenyl}-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-3-{4-[(isoquinoline-5-sulfonyl)oxy]phenyl}-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-methylcarbamate
• Synonyms: 5-Isoquinolinesulfonic Acid 4-[(2S)-2-[[(1,1-Dimethylethoxy)carbonyl]methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl Ester; 1-[(S)-O-(5-Isoquinolinesulfonyl)-N-tert-boc-N-methyltyrosyl]-4-phenyl-piperazine

Database IDs

• PubChem SID: 164227526
• PubChem CID: 71749488

CALCULATED PROPERTIES

• Acid pKa: 17.882376
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.1550965
• LogD (pH = 7.4): 5.160598
• Log P: 5.160668
• Molar Refractivity: 172.2259 cm^3
• Polarizability: 68.38891 Å^3
• Polar Surface Area: 109.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: Off-White Solid