tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate

C40H49N5O5S — CID 58728709

About tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate

tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate (PubChem CID 58728709) has the molecular formula C40H49N5O5S and a molecular weight of 711.93 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate
• PubChem CID: 58728709
• Molecular Formula: C40H49N5O5S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.35
• IUPAC Name: tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C40H49N5O5S/c1-28-41-34-15-9-10-16-35(34)45(28)32-26-30-18-19-31(27-32)44(30)25-22-40(29-12-6-5-7-13-29)20-23-43(24-21-40)37(46)33-14-8-11-17-36(33)51(48,49)42-38(47)50-39(2,3)4/h5-17,30-32H,18-27H2,1-4H3,(H,42,47)
• InChIKey: RTUGZKNEAVYNAM-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate?

The IUPAC name of tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate (CID 58728709) is tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate?

The canonical SMILES for tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate?

The InChIKey is RTUGZKNEAVYNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O5S/c1-28-41-34-15-9-10-16-35(34)45(28)32-26-30-18-19-31(27-32)44(30)25-22-40(29-12-6-5-7-13-29)20-23-43(24-21-40)37(46)33-14-8-11-17-36(33)51(48,49)42-38(47)50-39(2,3)4/h5-17,30-32H,18-27H2,1-4H3,(H,42,47).

What are the key properties of tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate?

tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate has a molecular weight of 711.93 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 58728709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).