3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide

C33H39N5O3 — CID 140577949

About 3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide

3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide (PubChem CID 140577949) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide
• PubChem CID: 140577949
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: 3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)Cc3cc(C(N)=O)ccc3-c3ccccc3)C2)nc2ccccc21
• InChI: InChI=1S/C33H39N5O3/c1-41-18-8-17-38-30-13-6-5-12-29(30)36-33(38)25-11-7-16-37(22-25)31(39)21-27(34)20-26-19-24(32(35)40)14-15-28(26)23-9-3-2-4-10-23/h2-6,9-10,12-15,19,25,27H,7-8,11,16-18,20-22,34H2,1H3,(H2,35,40)/t25-,27+/m1/s1
• InChIKey: XJBWZXRGIZPBHD-VPUSJEBWSA-N
• XLogP: 4.50
• TPSA: 116.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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 3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide?

The IUPAC name of 3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide (CID 140577949) is 3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide.

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

The canonical SMILES for 3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](N)Cc3cc(C(N)=O)ccc3-c3ccccc3)C2)nc2ccccc21.

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

The InChIKey is XJBWZXRGIZPBHD-VPUSJEBWSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-41-18-8-17-38-30-13-6-5-12-29(30)36-33(38)25-11-7-16-37(22-25)31(39)21-27(34)20-26-19-24(32(35)40)14-15-28(26)23-9-3-2-4-10-23/h2-6,9-10,12-15,19,25,27H,7-8,11,16-18,20-22,34H2,1H3,(H2,35,40)/t25-,27+/m1/s1.

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

3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide has a molecular weight of 553.71 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-4-phenylbenzamide is sourced from PubChem (CID 140577949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).