N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide

C34H41ClN2O5 — CID 166854680

About N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide

N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide (PubChem CID 166854680) has the molecular formula C34H41ClN2O5 and a molecular weight of 593.16 g/mol. Its IUPAC name is N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide
• PubChem CID: 166854680
• Molecular Formula: C34H41ClN2O5
• Molecular Weight: 593.16 g/mol
• Exact Mass: 592.27
• IUPAC Name: N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide
• SMILES: CCC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)C(=O)c2ccc(-c3ccc(C(C)(C)O)cc3)cc2)cc1Cl
• InChI: InChI=1S/C34H41ClN2O5/c1-5-22(2)42-30-17-14-26(20-28(30)35)31(38)29(21-37-18-6-7-19-37)36-33(40)32(39)25-10-8-23(9-11-25)24-12-15-27(16-13-24)34(3,4)41/h8-17,20,22,29,31,38,41H,5-7,18-19,21H2,1-4H3,(H,36,40)/t22?,29-,31-/m1/s1
• InChIKey: ZQVDPCTUNHBOGF-NJLJKATFSA-N
• XLogP: 5.91
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.16
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide?

The IUPAC name of N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide (CID 166854680) is N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide.

What is the SMILES notation for N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide?

The canonical SMILES for N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide is CCC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)C(=O)c2ccc(-c3ccc(C(C)(C)O)cc3)cc2)cc1Cl.

What is the InChIKey of N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide?

The InChIKey is ZQVDPCTUNHBOGF-NJLJKATFSA-N. The full InChI is InChI=1S/C34H41ClN2O5/c1-5-22(2)42-30-17-14-26(20-28(30)35)31(38)29(21-37-18-6-7-19-37)36-33(40)32(39)25-10-8-23(9-11-25)24-12-15-27(16-13-24)34(3,4)41/h8-17,20,22,29,31,38,41H,5-7,18-19,21H2,1-4H3,(H,36,40)/t22?,29-,31-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide?

N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide has a molecular weight of 593.16 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(4-butan-2-yloxy-3-chlorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 166854680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).