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

C27H38N4O5 — CID 10553384

IUPAC(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cccn1
InChIInChI=1S/C27H38N4O5/c1-3-5-12-29(13-6-4-2)25(32)18-30-17-21(20-8-9-23-24(16-20)36-19-35-23)26(27(33)34)22(30)10-15-31-14-7-11-28-31/h7-9,11,14,16,21-22,26H,3-6,10,12-13,15,17-19H2,1-2H3,(H,33,34)/t21-,22+,26-/m1/s1
InChIKeyDOMNHAGPHWGKAM-TVZXLZGTSA-N
MW498.62 g/mol
LogP3.60
Rot. Bonds13

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 10553384) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID10553384
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cccn1
InChIInChI=1S/C27H38N4O5/c1-3-5-12-29(13-6-4-2)25(32)18-30-17-21(20-8-9-23-24(16-20)36-19-35-23)26(27(33)34)22(30)10-15-31-14-7-11-28-31/h7-9,11,14,16,21-22,26H,3-6,10,12-13,15,17-19H2,1-2H3,(H,33,34)/t21-,22+,26-/m1/s1
InChIKeyDOMNHAGPHWGKAM-TVZXLZGTSA-N
XLogP3.60
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 10553384) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1cccn1.
What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DOMNHAGPHWGKAM-TVZXLZGTSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-3-5-12-29(13-6-4-2)25(32)18-30-17-21(20-8-9-23-24(16-20)36-19-35-23)26(27(33)34)22(30)10-15-31-14-7-11-28-31/h7-9,11,14,16,21-22,26H,3-6,10,12-13,15,17-19H2,1-2H3,(H,33,34)/t21-,22+,26-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 498.62 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10553384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).