1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid

C27H43N3O5 — CID 20830103

IUPAC1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CC(C)(C)CCC
InChIInChI=1S/C27H43N3O5/c1-5-7-12-29(13-11-28)24(31)17-30-16-20(19-8-9-22-23(14-19)35-18-34-22)25(26(32)33)21(30)15-27(3,4)10-6-2/h8-9,14,20-21,25H,5-7,10-13,15-18,28H2,1-4H3,(H,32,33)
InChIKeySMXXOLTXRNRBRA-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.69
Rot. Bonds13

About 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 20830103) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
PubChem CID20830103
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Name1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CC(C)(C)CCC
InChIInChI=1S/C27H43N3O5/c1-5-7-12-29(13-11-28)24(31)17-30-16-20(19-8-9-22-23(14-19)35-18-34-22)25(26(32)33)21(30)15-27(3,4)10-6-2/h8-9,14,20-21,25H,5-7,10-13,15-18,28H2,1-4H3,(H,32,33)
InChIKeySMXXOLTXRNRBRA-UHFFFAOYSA-N
XLogP3.69
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
CID 91003862
(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
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid
CID 69272892
(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58849128
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 20830352
1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20830114
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid
CID 10289348
(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 58848530
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 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid (CID 20830103) is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CC(C)(C)CCC.
What is the InChIKey of 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SMXXOLTXRNRBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-5-7-12-29(13-11-28)24(31)17-30-16-20(19-8-9-22-23(14-19)35-18-34-22)25(26(32)33)21(30)15-27(3,4)10-6-2/h8-9,14,20-21,25H,5-7,10-13,15-18,28H2,1-4H3,(H,32,33).
What are the key properties of 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?
1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 489.66 g/mol, XLogP of 3.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).