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

C27H40N4O8 — CID 89281607

About (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-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-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 89281607) has the molecular formula C27H40N4O8 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-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-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 89281607
• Molecular Formula: C27H40N4O8
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.28
• IUPAC Name: (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-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]1CCN1CCN(C)C1=O
• InChI: InChI=1S/C27H40N4O8/c1-4-7-31(39-11-5-2)23(33)15-30-14-20(18-12-19(16-32)25-22(13-18)37-17-38-25)24(26(34)35)21(30)6-8-29-10-9-28(3)27(29)36/h12-13,20-21,24,32H,4-11,14-17H2,1-3H3,(H,34,35)/t20-,21+,24-/m1/s1
• InChIKey: IBSKYEBDTJXEFV-ZFGGDYGUSA-N
• XLogP: 1.71
• TPSA: 132.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
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-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-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-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 89281607) is (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-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-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-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-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-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]1CCN1CCN(C)C1=O.

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

The InChIKey is IBSKYEBDTJXEFV-ZFGGDYGUSA-N. The full InChI is InChI=1S/C27H40N4O8/c1-4-7-31(39-11-5-2)23(33)15-30-14-20(18-12-19(16-32)25-22(13-18)37-17-38-25)24(26(34)35)21(30)6-8-29-10-9-28(3)27(29)36/h12-13,20-21,24,32H,4-11,14-17H2,1-3H3,(H,34,35)/t20-,21+,24-/m1/s1.

What are the key properties of (2S,3R,4S)-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-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-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 548.64 g/mol, XLogP of 1.71, 13 rotatable bonds, 2 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-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 89281607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).