2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide

About 2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide

2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide (PubChem CID 66791636) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound Name	2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide
PubChem CID	66791636
Molecular Formula	C35H42N4O4
Molecular Weight	582.75 g/mol
Exact Mass	582.32
IUPAC Name	2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide
SMILES	COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(NC(=O)CO)cc4)cc3)C2)nc2ccccc21
InChI	InChI=1S/C35H42N4O4/c1-25(21-26-10-12-27(13-11-26)28-14-16-30(17-15-28)36-33(41)24-40)22-34(42)38-18-5-7-29(23-38)35-37-31-8-3-4-9-32(31)39(35)19-6-20-43-2/h3-4,8-17,25,29,40H,5-7,18-24H2,1-2H3,(H,36,41)/t25-,29-/m1/s1
InChIKey	WLQDFUGJJVRNHT-VAVYLYDRSA-N
XLogP	5.65
TPSA	96.69 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide?

The IUPAC name of 2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide (CID 66791636) is 2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide.

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

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

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

The InChIKey is WLQDFUGJJVRNHT-VAVYLYDRSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-25(21-26-10-12-27(13-11-26)28-14-16-30(17-15-28)36-33(41)24-40)22-34(42)38-18-5-7-29(23-38)35-37-31-8-3-4-9-32(31)39(35)19-6-20-43-2/h3-4,8-17,25,29,40H,5-7,18-24H2,1-2H3,(H,36,41)/t25-,29-/m1/s1.

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

2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide has a molecular weight of 582.75 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 66791636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).