[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid

C33H40N2O7 — CID 176637690

About [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid

[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid (PubChem CID 176637690) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid
• PubChem CID: 176637690
• Molecular Formula: C33H40N2O7
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.28
• IUPAC Name: [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid
• SMILES: COc1ccc(COC(c2ccccc2)(c2ccc(OC)cc2)C2CC(O)CN2C(=O)CCCCCNC(=O)O)cc1
• InChI: InChI=1S/C33H40N2O7/c1-40-28-16-12-24(13-17-28)23-42-33(25-9-5-3-6-10-25,26-14-18-29(41-2)19-15-26)30-21-27(36)22-35(30)31(37)11-7-4-8-20-34-32(38)39/h3,5-6,9-10,12-19,27,30,34,36H,4,7-8,11,20-23H2,1-2H3,(H,38,39)
• InChIKey: YCACQHSXAMRBJP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid?

The IUPAC name of [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid (CID 176637690) is [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid.

What is the SMILES notation for [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid?

The canonical SMILES for [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid is COc1ccc(COC(c2ccccc2)(c2ccc(OC)cc2)C2CC(O)CN2C(=O)CCCCCNC(=O)O)cc1.

What is the InChIKey of [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid?

The InChIKey is YCACQHSXAMRBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-40-28-16-12-24(13-17-28)23-42-33(25-9-5-3-6-10-25,26-14-18-29(41-2)19-15-26)30-21-27(36)22-35(30)31(37)11-7-4-8-20-34-32(38)39/h3,5-6,9-10,12-19,27,30,34,36H,4,7-8,11,20-23H2,1-2H3,(H,38,39).

What are the key properties of [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid?

[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid has a molecular weight of 576.69 g/mol, XLogP of 4.95, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 176637690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).