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

C27H40N2O5 — CID 10552413

IUPAC(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C\CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIInChI=1S/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/b7-4-/t21-,22+,26-/m1/s1
InChIKeyLJAJVLFIUBQRPL-LVGQNUMMSA-N
MW472.63 g/mol
LogP4.67
Rot. Bonds13

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 10552413) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid
PubChem CID10552413
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C\CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIInChI=1S/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/b7-4-/t21-,22+,26-/m1/s1
InChIKeyLJAJVLFIUBQRPL-LVGQNUMMSA-N
XLogP4.67
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid with MolForge

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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-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid (CID 10552413) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]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-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid is C/C=C\CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC.
What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LJAJVLFIUBQRPL-LVGQNUMMSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/b7-4-/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-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 472.63 g/mol, XLogP of 4.67, 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)-1-[2-(dibutylamino)-2-oxoethyl]-2-[(Z)-pent-3-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10552413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).