tert-butyl-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid

C36H46N4O5 — CID 66784450

About tert-butyl-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid

tert-butyl-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid (PubChem CID 66784450) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is tert-butyl-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 66784450
• Molecular Formula: C36H46N4O5
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.35
• IUPAC Name: tert-butyl-[(2R)-4-[(3R)-3-[6-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)N(C(=O)O)C(C)(C)C)C2)nc2ccc(OC)cc21
• InChI: InChI=1S/C36H46N4O5/c1-36(2,3)40(35(42)43)29(21-25-13-14-26-10-6-7-11-27(26)20-25)22-33(41)38-17-8-12-28(24-38)34-37-31-16-15-30(45-5)23-32(31)39(34)18-9-19-44-4/h6-7,10-11,13-16,20,23,28-29H,8-9,12,17-19,21-22,24H2,1-5H3,(H,42,43)/t28-,29-/m1/s1
• InChIKey: AFXIUPMVWYHTCB-FQLXRVMXSA-N
• XLogP: 6.72
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
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-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid (CID 66784450) is tert-butyl-[(2R)-4-[(3R)-3-[6-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 tert-butyl-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2R)-4-[(3R)-3-[6-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)N(C(=O)O)C(C)(C)C)C2)nc2ccc(OC)cc21.

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

The InChIKey is AFXIUPMVWYHTCB-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-36(2,3)40(35(42)43)29(21-25-13-14-26-10-6-7-11-27(26)20-25)22-33(41)38-17-8-12-28(24-38)34-37-31-16-15-30(45-5)23-32(31)39(34)18-9-19-44-4/h6-7,10-11,13-16,20,23,28-29H,8-9,12,17-19,21-22,24H2,1-5H3,(H,42,43)/t28-,29-/m1/s1.

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

tert-butyl-[(2R)-4-[(3R)-3-[6-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 614.79 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R)-4-[(3R)-3-[6-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 66784450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).