(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

C31H42N2O8 — CID 71107228

About (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107228) has the molecular formula C31H42N2O8 and a molecular weight of 570.68 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107228
• Molecular Formula: C31H42N2O8
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.29
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccc1OC
• InChI: InChI=1S/C31H42N2O8/c1-3-4-12-32(13-7-14-34)28(36)18-33-17-24(22-15-23(19-35)30-27(16-22)40-20-41-30)29(31(37)38)25(33)11-10-21-8-5-6-9-26(21)39-2/h5-6,8-9,15-16,24-25,29,34-35H,3-4,7,10-14,17-20H2,1-2H3,(H,37,38)/t24-,25+,29-/m1/s1
• InChIKey: MKVSWPNCPYSDQX-BEYSDYMESA-N
• XLogP: 3.03
• TPSA: 129.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 71107228) is (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccc1OC.

What is the InChIKey of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is MKVSWPNCPYSDQX-BEYSDYMESA-N. The full InChI is InChI=1S/C31H42N2O8/c1-3-4-12-32(13-7-14-34)28(36)18-33-17-24(22-15-23(19-35)30-27(16-22)40-20-41-30)29(31(37)38)25(33)11-10-21-8-5-6-9-26(21)39-2/h5-6,8-9,15-16,24-25,29,34-35H,3-4,7,10-14,17-20H2,1-2H3,(H,37,38)/t24-,25+,29-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 570.68 g/mol, XLogP of 3.03, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).