3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one

C33H38N6O3 — CID 66791795

About 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one

3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one (PubChem CID 66791795) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
• PubChem CID: 66791795
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5ccccc54)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C33H38N6O3/c1-42-19-7-18-38-29-11-4-2-9-27(29)35-32(38)24-8-6-17-37(22-24)31(40)21-25(34)20-23-13-15-26(16-14-23)39-30-12-5-3-10-28(30)36-33(39)41/h2-5,9-16,24-25H,6-8,17-22,34H2,1H3,(H,36,41)/t24-,25-/m1/s1
• InChIKey: VEMSLNRTMSOSDC-JWQCQUIFSA-N
• XLogP: 4.37
• TPSA: 111.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.37
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 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one (CID 66791795) is 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5ccccc54)cc3)C2)nc2ccccc21.

What is the InChIKey of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?

The InChIKey is VEMSLNRTMSOSDC-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-42-19-7-18-38-29-11-4-2-9-27(29)35-32(38)24-8-6-17-37(22-24)31(40)21-25(34)20-23-13-15-26(16-14-23)39-30-12-5-3-10-28(30)36-33(39)41/h2-5,9-16,24-25H,6-8,17-22,34H2,1H3,(H,36,41)/t24-,25-/m1/s1.

What are the key properties of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?

3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one has a molecular weight of 566.71 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66791795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).