tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid

C35H47N5O3 — CID 70028968

About tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid

tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid (PubChem CID 70028968) has the molecular formula C35H47N5O3 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid
• PubChem CID: 70028968
• Molecular Formula: C35H47N5O3
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.37
• IUPAC Name: tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1(N(C(=O)O)C(C)(C)C)CCCC1)c1ccccc1
• InChI: InChI=1S/C35H47N5O3/c1-24-36-30-14-8-9-15-31(30)39(24)28-22-26-16-17-27(23-28)38(26)21-18-29(25-12-6-5-7-13-25)37-32(41)35(19-10-11-20-35)40(33(42)43)34(2,3)4/h5-9,12-15,26-29H,10-11,16-23H2,1-4H3,(H,37,41)(H,42,43)/t26?,27?,28?,29-/m0/s1
• InChIKey: DXZJNYFPJCIDJZ-VMYWCARFSA-N
• XLogP: 6.85
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid?

The IUPAC name of tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid (CID 70028968) is tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1(N(C(=O)O)C(C)(C)C)CCCC1)c1ccccc1.

What is the InChIKey of tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid?

The InChIKey is DXZJNYFPJCIDJZ-VMYWCARFSA-N. The full InChI is InChI=1S/C35H47N5O3/c1-24-36-30-14-8-9-15-31(30)39(24)28-22-26-16-17-27(23-28)38(26)21-18-29(25-12-6-5-7-13-25)37-32(41)35(19-10-11-20-35)40(33(42)43)34(2,3)4/h5-9,12-15,26-29H,10-11,16-23H2,1-4H3,(H,37,41)(H,42,43)/t26?,27?,28?,29-/m0/s1.

What are the key properties of tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid?

tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid has a molecular weight of 585.79 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 70028968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).