N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

C35H44N2O6 — CID 59531004

About N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (PubChem CID 59531004) has the molecular formula C35H44N2O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
• PubChem CID: 59531004
• Molecular Formula: C35H44N2O6
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.32
• IUPAC Name: N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
• SMILES: COc1ccc(C(=O)CCCCC(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc(OCCCOc3ccccc3)cc2)cc1
• InChI: InChI=1S/C35H44N2O6/c1-41-29-18-14-27(15-19-29)33(38)12-5-6-13-34(39)36-32(26-37-22-7-8-23-37)35(40)28-16-20-31(21-17-28)43-25-9-24-42-30-10-3-2-4-11-30/h2-4,10-11,14-21,32,35,40H,5-9,12-13,22-26H2,1H3,(H,36,39)/t32-,35-/m1/s1
• InChIKey: IQTNPEQOMUDGMN-FHPVIJFVSA-N
• XLogP: 5.60
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
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 N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

The IUPAC name of N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (CID 59531004) is N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.

What is the SMILES notation for N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

The canonical SMILES for N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is COc1ccc(C(=O)CCCCC(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc(OCCCOc3ccccc3)cc2)cc1.

What is the InChIKey of N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

The InChIKey is IQTNPEQOMUDGMN-FHPVIJFVSA-N. The full InChI is InChI=1S/C35H44N2O6/c1-41-29-18-14-27(15-19-29)33(38)12-5-6-13-34(39)36-32(26-37-22-7-8-23-37)35(40)28-16-20-31(21-17-28)43-25-9-24-42-30-10-3-2-4-11-30/h2-4,10-11,14-21,32,35,40H,5-9,12-13,22-26H2,1H3,(H,36,39)/t32-,35-/m1/s1.

What are the key properties of N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide has a molecular weight of 588.75 g/mol, XLogP of 5.60, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is sourced from PubChem (CID 59531004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).