[(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C32H43N5O5 — CID 66786953

About [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

[(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 66786953) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 66786953
• Molecular Formula: C32H43N5O5
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.33
• IUPAC Name: [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(O)CC4)cc3)NC(=O)O)C2)nc2ccccc21
• InChI: InChI=1S/C32H43N5O5/c1-42-19-5-16-37-29-8-3-2-7-28(29)34-31(37)24-6-4-15-36(22-24)30(39)21-25(33-32(40)41)20-23-9-11-26(12-10-23)35-17-13-27(38)14-18-35/h2-3,7-12,24-25,27,33,38H,4-6,13-22H2,1H3,(H,40,41)/t24-,25-/m1/s1
• InChIKey: YAAVWZWNXYZKNT-JWQCQUIFSA-N
• XLogP: 4.01
• TPSA: 120.16 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	577.73
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 66786953) is [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(O)CC4)cc3)NC(=O)O)C2)nc2ccccc21.

What is the InChIKey of [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is YAAVWZWNXYZKNT-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-42-19-5-16-37-29-8-3-2-7-28(29)34-31(37)24-6-4-15-36(22-24)30(39)21-25(33-32(40)41)20-23-9-11-26(12-10-23)35-17-13-27(38)14-18-35/h2-3,7-12,24-25,27,33,38H,4-6,13-22H2,1H3,(H,40,41)/t24-,25-/m1/s1.

What are the key properties of [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

[(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 577.73 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66786953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).