N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide

C29H35N5O4 — CID 66786146

About N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide

N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide (PubChem CID 66786146) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide
• PubChem CID: 66786146
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNC(=O)c3cc4ccccc4o3)C2)nc2ccccc21
• InChI: InChI=1S/C29H35N5O4/c1-37-15-7-14-34-24-11-4-3-10-23(24)32-28(34)21-9-6-13-33(19-21)27(35)17-22(30)18-31-29(36)26-16-20-8-2-5-12-25(20)38-26/h2-5,8,10-12,16,21-22H,6-7,9,13-15,17-19,30H2,1H3,(H,31,36)/t21-,22-/m1/s1
• InChIKey: QLVRJWZCSZLUCQ-FGZHOGPDSA-N
• XLogP: 3.67
• TPSA: 115.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.67
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 N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide (CID 66786146) is N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNC(=O)c3cc4ccccc4o3)C2)nc2ccccc21.

What is the InChIKey of N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide?

The InChIKey is QLVRJWZCSZLUCQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-37-15-7-14-34-24-11-4-3-10-23(24)32-28(34)21-9-6-13-33(19-21)27(35)17-22(30)18-31-29(36)26-16-20-8-2-5-12-25(20)38-26/h2-5,8,10-12,16,21-22H,6-7,9,13-15,17-19,30H2,1H3,(H,31,36)/t21-,22-/m1/s1.

What are the key properties of N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide?

N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 66786146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).