(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

C29H40N4O6 — CID 71199263

About (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 71199263) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 71199263
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccncn1
• InChI: InChI=1S/C29H40N4O6/c1-3-5-11-32(12-6-4-2)26(35)16-33-15-23(20-13-21(17-34)28-25(14-20)38-19-39-28)27(29(36)37)24(33)8-7-22-9-10-30-18-31-22/h9-10,13-14,18,23-24,27,34H,3-8,11-12,15-17,19H2,1-2H3,(H,36,37)/t23-,24+,27-/m1/s1
• InChIKey: XGBWMIVEBTWIKQ-ONBPZOJHSA-N
• XLogP: 3.23
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (CID 71199263) is (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccncn1.

What is the InChIKey of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is XGBWMIVEBTWIKQ-ONBPZOJHSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-3-5-11-32(12-6-4-2)26(35)16-33-15-23(20-13-21(17-34)28-25(14-20)38-19-39-28)27(29(36)37)24(33)8-7-22-9-10-30-18-31-22/h9-10,13-14,18,23-24,27,34H,3-8,11-12,15-17,19H2,1-2H3,(H,36,37)/t23-,24+,27-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 540.66 g/mol, XLogP of 3.23, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71199263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).