tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate

C35H44N4O5 — CID 66791542

About tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate (PubChem CID 66791542) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
• PubChem CID: 66791542
• Molecular Formula: C35H44N4O5
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.33
• IUPAC Name: tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc4ccccc4c3)NC(=O)OC(C)(C)C)C2)nc2ccc(O)cc21
• InChI: InChI=1S/C35H44N4O5/c1-35(2,3)44-34(42)36-28(20-24-12-13-25-9-5-6-10-26(25)19-24)21-32(41)38-16-7-11-27(23-38)33-37-30-15-14-29(40)22-31(30)39(33)17-8-18-43-4/h5-6,9-10,12-15,19,22,27-28,40H,7-8,11,16-18,20-21,23H2,1-4H3,(H,36,42)/t27?,28-/m1/s1
• InChIKey: LWXDURHFUWDFRZ-PLYLYKGUSA-N
• XLogP: 6.16
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate (CID 66791542) is tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc4ccccc4c3)NC(=O)OC(C)(C)C)C2)nc2ccc(O)cc21.

What is the InChIKey of tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?

The InChIKey is LWXDURHFUWDFRZ-PLYLYKGUSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-35(2,3)44-34(42)36-28(20-24-12-13-25-9-5-6-10-26(25)19-24)21-32(41)38-16-7-11-27(23-38)33-37-30-15-14-29(40)22-31(30)39(33)17-8-18-43-4/h5-6,9-10,12-15,19,22,27-28,40H,7-8,11,16-18,20-21,23H2,1-4H3,(H,36,42)/t27?,28-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate has a molecular weight of 600.76 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-4-[3-[6-hydroxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66791542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).