4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

C₃₇H₄₇N₅O₄ — CID 66786681

About 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (PubChem CID 66786681) has the molecular formula C₃₇H₄₇N₅O₄ and a molecular weight of 625.81 g/mol. Its IUPAC name is 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• PubChem CID: 66786681
• Molecular Formula: C₃₇H₄₇N₅O₄
• Molecular Weight: 625.81 g/mol
• Exact Mass: 625.36
• IUPAC Name: 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(C(=O)NC(C)(C)CO)cc4)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C37H47N5O4/c1-37(2,25-43)40-36(45)29-17-15-28(16-18-29)27-13-11-26(12-14-27)22-31(38)23-34(44)41-19-6-8-30(24-41)35-39-32-9-4-5-10-33(32)42(35)20-7-21-46-3/h4-5,9-18,30-31,43H,6-8,19-25,38H2,1-3H3,(H,40,45)/t30-,31-/m1/s1
• InChIKey: JRWODPFPYOQKAW-FIRIVFDPSA-N
• XLogP: 4.91
• TPSA: 122.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	4.91
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 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?

The IUPAC name of 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (CID 66786681) is 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.

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

The canonical SMILES for 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(C(=O)NC(C)(C)CO)cc4)cc3)C2)nc2ccccc21.

What is the InChIKey of 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?

The InChIKey is JRWODPFPYOQKAW-FIRIVFDPSA-N. The full InChI is InChI=1S/C37H47N5O4/c1-37(2,25-43)40-36(45)29-17-15-28(16-18-29)27-13-11-26(12-14-27)22-31(38)23-34(44)41-19-6-8-30(24-41)35-39-32-9-4-5-10-33(32)42(35)20-7-21-46-3/h4-5,9-18,30-31,43H,6-8,19-25,38H2,1-3H3,(H,40,45)/t30-,31-/m1/s1.

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

4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide has a molecular weight of 625.81 g/mol, XLogP of 4.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is sourced from PubChem (CID 66786681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66786681 — identifiers, structure, computed properties (public domain)

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