tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate

C36H46N4O4 — CID 66791927

About tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate (PubChem CID 66791927) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
• PubChem CID: 66791927
• Molecular Formula: C36H46N4O4
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.35
• IUPAC Name: tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c(C2CC(C)CN(C(=O)C[C@@H](Cc3ccc4ccccc4c3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C36H46N4O4/c1-25-19-29(34-38-31-13-8-9-14-32(31)40(34)17-10-18-43-5)24-39(23-25)33(41)22-30(37-35(42)44-36(2,3)4)21-26-15-16-27-11-6-7-12-28(27)20-26/h6-9,11-16,20,25,29-30H,10,17-19,21-24H2,1-5H3,(H,37,42)/t25?,29?,30-/m1/s1
• InChIKey: YBJWCXAZOKXTNT-BSBHSVMGSA-N
• XLogP: 6.70
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	6.70
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)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate (CID 66791927) is tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CC(C)CN(C(=O)C[C@@H](Cc3ccc4ccccc4c3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.

What is the InChIKey of tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?

The InChIKey is YBJWCXAZOKXTNT-BSBHSVMGSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-25-19-29(34-38-31-13-8-9-14-32(31)40(34)17-10-18-43-5)24-39(23-25)33(41)22-30(37-35(42)44-36(2,3)4)21-26-15-16-27-11-6-7-12-28(27)20-26/h6-9,11-16,20,25,29-30H,10,17-19,21-24H2,1-5H3,(H,37,42)/t25?,29?,30-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate has a molecular weight of 598.79 g/mol, XLogP of 6.70, 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)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]-5-methylpiperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66791927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).