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

C26H39N3O8 — CID 89281611

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

(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 89281611) has the molecular formula C26H39N3O8 and a molecular weight of 521.61 g/mol. Its IUPAC name is (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 89281611
• Molecular Formula: C26H39N3O8
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.27
• IUPAC Name: (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-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]1CCN(C)C(C)=O
• InChI: InChI=1S/C26H39N3O8/c1-5-8-29(37-10-6-2)23(32)14-28-13-20(18-11-19(15-30)25-22(12-18)35-16-36-25)24(26(33)34)21(28)7-9-27(4)17(3)31/h11-12,20-21,24,30H,5-10,13-16H2,1-4H3,(H,33,34)/t20-,21+,24-/m1/s1
• InChIKey: WFXGSTJWSVIMFK-ZFGGDYGUSA-N
• XLogP: 1.82
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	1.82
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)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 89281611) is (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-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]1CCN(C)C(C)=O.

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

The InChIKey is WFXGSTJWSVIMFK-ZFGGDYGUSA-N. The full InChI is InChI=1S/C26H39N3O8/c1-5-8-29(37-10-6-2)23(32)14-28-13-20(18-11-19(15-30)25-22(12-18)35-16-36-25)24(26(33)34)21(28)7-9-27(4)17(3)31/h11-12,20-21,24,30H,5-10,13-16H2,1-4H3,(H,33,34)/t20-,21+,24-/m1/s1.

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

(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 521.61 g/mol, XLogP of 1.82, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 89281611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).