(2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C29H38N2O8 — CID 89281577

About (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 89281577) has the molecular formula C29H38N2O8 and a molecular weight of 542.63 g/mol. Its IUPAC name is (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 89281577
• Molecular Formula: C29H38N2O8
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.26
• IUPAC Name: (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1Cc1ccccc1CO
• InChI: InChI=1S/C29H38N2O8/c1-3-9-31(39-10-4-2)26(34)15-30-14-23(21-11-22(17-33)28-25(13-21)37-18-38-28)27(29(35)36)24(30)12-19-7-5-6-8-20(19)16-32/h5-8,11,13,23-24,27,32-33H,3-4,9-10,12,14-18H2,1-2H3,(H,35,36)/t23-,24+,27-/m1/s1
• InChIKey: DFFHYPBVAVKZPS-ONBPZOJHSA-N
• XLogP: 2.69
• TPSA: 129.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 89281577) is (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1Cc1ccccc1CO.

What is the InChIKey of (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is DFFHYPBVAVKZPS-ONBPZOJHSA-N. The full InChI is InChI=1S/C29H38N2O8/c1-3-9-31(39-10-4-2)26(34)15-30-14-23(21-11-22(17-33)28-25(13-21)37-18-38-28)27(29(35)36)24(30)12-19-7-5-6-8-20(19)16-32/h5-8,11,13,23-24,27,32-33H,3-4,9-10,12,14-18H2,1-2H3,(H,35,36)/t23-,24+,27-/m1/s1.

What are the key properties of (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 542.63 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 89281577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).