1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)urea

C32H46N6O4 — CID 66784934

About 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)urea

1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)urea (PubChem CID 66784934) has the molecular formula C32H46N6O4 and a molecular weight of 578.76 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-(5-tert-butyl-2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)urea
• PubChem CID: 66784934
• Molecular Formula: C32H46N6O4
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.36
• IUPAC Name: 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)urea
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNC(=O)Nc3cc(C(C)(C)C)ccc3OC)C2)nc2ccccc21
• InChI: InChI=1S/C32H46N6O4/c1-32(2,3)23-13-14-28(42-5)26(18-23)36-31(40)34-20-24(33)19-29(39)37-15-8-10-22(21-37)30-35-25-11-6-7-12-27(25)38(30)16-9-17-41-4/h6-7,11-14,18,22,24H,8-10,15-17,19-21,33H2,1-5H3,(H2,34,36,40)/t22-,24-/m1/s1
• InChIKey: KLNFMPGIHHGMKB-ISKFKSNPSA-N
• XLogP: 4.62
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
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 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)urea?

The IUPAC name of 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)urea (CID 66784934) is 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)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-(5-tert-butyl-2-methoxyphenyl)urea?

The canonical SMILES for 1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)urea is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)CNC(=O)Nc3cc(C(C)(C)C)ccc3OC)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-(5-tert-butyl-2-methoxyphenyl)urea?

The InChIKey is KLNFMPGIHHGMKB-ISKFKSNPSA-N. The full InChI is InChI=1S/C32H46N6O4/c1-32(2,3)23-13-14-28(42-5)26(18-23)36-31(40)34-20-24(33)19-29(39)37-15-8-10-22(21-37)30-35-25-11-6-7-12-27(25)38(30)16-9-17-41-4/h6-7,11-14,18,22,24H,8-10,15-17,19-21,33H2,1-5H3,(H2,34,36,40)/t22-,24-/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-(5-tert-butyl-2-methoxyphenyl)urea?

1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(5-tert-butyl-2-methoxyphenyl)urea has a molecular weight of 578.76 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-(5-tert-butyl-2-methoxyphenyl)urea is sourced from PubChem (CID 66784934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).