1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea

C31H44N6O5 — CID 66785963

About 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea

1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea (PubChem CID 66785963) has the molecular formula C31H44N6O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea
• PubChem CID: 66785963
• Molecular Formula: C31H44N6O5
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.34
• IUPAC Name: 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNC(=O)NC(Cc3cccc(OC)c3)OC)C2)nc2ccccc21
• InChI: InChI=1S/C31H44N6O5/c1-40-16-8-15-37-27-13-5-4-12-26(27)34-30(37)23-10-7-14-36(21-23)29(38)19-24(32)20-33-31(39)35-28(42-3)18-22-9-6-11-25(17-22)41-2/h4-6,9,11-13,17,23-24,28H,7-8,10,14-16,18-21,32H2,1-3H3,(H2,33,35,39)/t23-,24-,28?/m1/s1
• InChIKey: IQEJCWMLBLTDIE-KDKXARBFSA-N
• XLogP: 3.02
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea?

The IUPAC name of 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea (CID 66785963) is 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea.

What is the SMILES notation for 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea?

The canonical SMILES for 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNC(=O)NC(Cc3cccc(OC)c3)OC)C2)nc2ccccc21.

What is the InChIKey of 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea?

The InChIKey is IQEJCWMLBLTDIE-KDKXARBFSA-N. The full InChI is InChI=1S/C31H44N6O5/c1-40-16-8-15-37-27-13-5-4-12-26(27)34-30(37)23-10-7-14-36(21-23)29(38)19-24(32)20-33-31(39)35-28(42-3)18-22-9-6-11-25(17-22)41-2/h4-6,9,11-13,17,23-24,28H,7-8,10,14-16,18-21,32H2,1-3H3,(H2,33,35,39)/t23-,24-,28?/m1/s1.

What are the key properties of 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea?

1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea has a molecular weight of 580.73 g/mol, XLogP of 3.02, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-[1-methoxy-2-(3-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 66785963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).