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

C30H48N2O5 — CID 10289348

IUPAC(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(CCC)CCC
InChIInChI=1S/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/t24-,25+,29-/m1/s1
InChIKeyGGXRDIRMSIBPGB-BEYSDYMESA-N
MW516.72 g/mol
LogP5.92
Rot. Bonds16

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 10289348) has the molecular formula C30H48N2O5 and a molecular weight of 516.72 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid
PubChem CID10289348
Molecular FormulaC30H48N2O5
Molecular Weight516.72 g/mol
Exact Mass516.36
IUPAC Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(CCC)CCC
InChIInChI=1S/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/t24-,25+,29-/m1/s1
InChIKeyGGXRDIRMSIBPGB-BEYSDYMESA-N
XLogP5.92
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 20830352
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid
CID 22322694
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54217040
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid
CID 10554273
3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
CID 20869859
(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
CID 54396762
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
CID 10311829
1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
CID 20830103
4-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22323014
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 58848041
3-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2-dimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
CID 54461376

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-propylpentyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid (CID 10289348) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)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-propylpentyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(CCC)CCC.
What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GGXRDIRMSIBPGB-BEYSDYMESA-N. The full InChI is InChI=1S/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/t24-,25+,29-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 516.72 g/mol, XLogP of 5.92, 16 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-(2-propylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10289348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).