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

C34H42N2O6 — CID 59530968

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

N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide (PubChem CID 59530968) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide
• PubChem CID: 59530968
• Molecular Formula: C34H42N2O6
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.30
• IUPAC Name: N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide
• SMILES: COc1ccc(CN(C(=O)CCCCC(=O)c2ccc(OC)cc2)[C@H](CN2CCCC2)[C@H](O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C34H42N2O6/c1-41-29-17-9-25(10-18-29)23-36(33(39)8-4-3-7-32(38)26-13-19-30(42-2)20-14-26)31(24-35-21-5-6-22-35)34(40)27-11-15-28(37)16-12-27/h9-20,31,34,37,40H,3-8,21-24H2,1-2H3/t31-,34-/m1/s1
• InChIKey: ZZWGTNWEQHLGDB-QIKUIUABSA-N
• XLogP: 5.38
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.38
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-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide?

The IUPAC name of N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide (CID 59530968) is N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide.

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

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

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

The InChIKey is ZZWGTNWEQHLGDB-QIKUIUABSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-41-29-17-9-25(10-18-29)23-36(33(39)8-4-3-7-32(38)26-13-19-30(42-2)20-14-26)31(24-35-21-5-6-22-35)34(40)27-11-15-28(37)16-12-27/h9-20,31,34,37,40H,3-8,21-24H2,1-2H3/t31-,34-/m1/s1.

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

N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide has a molecular weight of 574.72 g/mol, XLogP of 5.38, 15 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-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide is sourced from PubChem (CID 59530968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).