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

C28H40N2O5 — CID 10552883

IUPAC(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC=C1CC1
InChIInChI=1S/C28H40N2O5/c1-3-5-14-29(15-6-4-2)26(31)18-30-17-22(21-12-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)9-7-8-20-10-11-20/h8,12-13,16,22-23,27H,3-7,9-11,14-15,17-19H2,1-2H3,(H,32,33)/t22-,23+,27-/m1/s1
InChIKeyFBEOFKAHZVXIHK-QSEAXJEQSA-N
MW484.64 g/mol
LogP4.81
Rot. Bonds13

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10552883) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID10552883
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC=C1CC1
InChIInChI=1S/C28H40N2O5/c1-3-5-14-29(15-6-4-2)26(31)18-30-17-22(21-12-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)9-7-8-20-10-11-20/h8,12-13,16,22-23,27H,3-7,9-11,14-15,17-19H2,1-2H3,(H,32,33)/t22-,23+,27-/m1/s1
InChIKeyFBEOFKAHZVXIHK-QSEAXJEQSA-N
XLogP4.81
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 10552883) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC=C1CC1.
What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FBEOFKAHZVXIHK-QSEAXJEQSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-3-5-14-29(15-6-4-2)26(31)18-30-17-22(21-12-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)9-7-8-20-10-11-20/h8,12-13,16,22-23,27H,3-7,9-11,14-15,17-19H2,1-2H3,(H,32,33)/t22-,23+,27-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 484.64 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-cyclopropylidenepropyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10552883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).