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

C31H44N4O7 — CID 71107660

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

(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107660) has the molecular formula C31H44N4O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107660
• Molecular Formula: C31H44N4O7
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.32
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccccc1=O
• InChI: InChI=1S/C31H44N4O7/c1-4-5-12-33(14-8-11-32(2)3)28(38)19-35-18-24(22-16-23(20-36)30-26(17-22)41-21-42-30)29(31(39)40)25(35)10-15-34-13-7-6-9-27(34)37/h6-7,9,13,16-17,24-25,29,36H,4-5,8,10-12,14-15,18-21H2,1-3H3,(H,39,40)/t24-,25+,29-/m1/s1
• InChIKey: GKINOBJQMXRKKJ-BEYSDYMESA-N
• XLogP: 2.21
• TPSA: 124.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid (CID 71107660) is (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccccc1=O.

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

The InChIKey is GKINOBJQMXRKKJ-BEYSDYMESA-N. The full InChI is InChI=1S/C31H44N4O7/c1-4-5-12-33(14-8-11-32(2)3)28(38)19-35-18-24(22-16-23(20-36)30-26(17-22)41-21-42-30)29(31(39)40)25(35)10-15-34-13-7-6-9-27(34)37/h6-7,9,13,16-17,24-25,29,36H,4-5,8,10-12,14-15,18-21H2,1-3H3,(H,39,40)/t24-,25+,29-/m1/s1.

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

(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 584.71 g/mol, XLogP of 2.21, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).