[(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid

C32H38N4O5 — CID 66784437

About [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid

[(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid (PubChem CID 66784437) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 66784437
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc4ccccc4c3)NC(=O)O)C2)nc2c(OC)cccc21
• InChI: InChI=1S/C32H38N4O5/c1-40-17-7-16-36-27-11-5-12-28(41-2)30(27)34-31(36)25-10-6-15-35(21-25)29(37)20-26(33-32(38)39)19-22-13-14-23-8-3-4-9-24(23)18-22/h3-5,8-9,11-14,18,25-26,33H,6-7,10,15-17,19-21H2,1-2H3,(H,38,39)/t25-,26-/m1/s1
• InChIKey: INPNBTXWZLBRQN-CLJLJLNGSA-N
• XLogP: 5.21
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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 [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid (CID 66784437) is [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc4ccccc4c3)NC(=O)O)C2)nc2c(OC)cccc21.

What is the InChIKey of [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?

The InChIKey is INPNBTXWZLBRQN-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-40-17-7-16-36-27-11-5-12-28(41-2)30(27)34-31(36)25-10-6-15-35(21-25)29(37)20-26(33-32(38)39)19-22-13-14-23-8-3-4-9-24(23)18-22/h3-5,8-9,11-14,18,25-26,33H,6-7,10,15-17,19-21H2,1-2H3,(H,38,39)/t25-,26-/m1/s1.

What are the key properties of [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?

[(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid has a molecular weight of 558.68 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[(3R)-3-[4-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66784437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).