tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C31H40BrClN4O4 — CID 66791528

About tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 66791528) has the molecular formula C31H40BrClN4O4 and a molecular weight of 648.04 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 66791528
• Molecular Formula: C31H40BrClN4O4
• Molecular Weight: 648.04 g/mol
• Exact Mass: 646.19
• IUPAC Name: tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2cccc(Cl)c21
• InChI: InChI=1S/C31H40BrClN4O4/c1-31(2,3)41-30(39)34-24(18-21-11-13-23(32)14-12-21)19-27(38)36-15-6-8-22(20-36)29-35-26-10-5-9-25(33)28(26)37(29)16-7-17-40-4/h5,9-14,22,24H,6-8,15-20H2,1-4H3,(H,34,39)/t22-,24-/m1/s1
• InChIKey: QRKJQIJFOZMQLO-ISKFKSNPSA-N
• XLogP: 6.72
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.04
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 66791528) is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2cccc(Cl)c21.

What is the InChIKey of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is QRKJQIJFOZMQLO-ISKFKSNPSA-N. The full InChI is InChI=1S/C31H40BrClN4O4/c1-31(2,3)41-30(39)34-24(18-21-11-13-23(32)14-12-21)19-27(38)36-15-6-8-22(20-36)29-35-26-10-5-9-25(33)28(26)37(29)16-7-17-40-4/h5,9-14,22,24H,6-8,15-20H2,1-4H3,(H,34,39)/t22-,24-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 648.04 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[7-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66791528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).