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

C28H44N2O5 — CID 100918605

IUPAC(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCCC(C)C
InChIInChI=1S/C28H44N2O5/c1-5-7-14-29(15-8-6-2)26(31)18-30-17-22(21-12-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)11-9-10-20(3)4/h12-13,16,20,22-23,27H,5-11,14-15,17-19H2,1-4H3,(H,32,33)/t22-,23+,27-/m0/s1
InChIKeyKRZDQCFUWCIWSL-OBTVHEKISA-N
MW488.67 g/mol
LogP5.14
Rot. Bonds14

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

(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 100918605) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
PubChem CID100918605
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Name(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCCC(C)C
InChIInChI=1S/C28H44N2O5/c1-5-7-14-29(15-8-6-2)26(31)18-30-17-22(21-12-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)11-9-10-20(3)4/h12-13,16,20,22-23,27H,5-11,14-15,17-19H2,1-4H3,(H,32,33)/t22-,23+,27-/m0/s1
InChIKeyKRZDQCFUWCIWSL-OBTVHEKISA-N
XLogP5.14
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-propylpentyl)pyrrolidine-3-carboxylic acid
CID 10289348
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 20830352
(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-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
CID 20869859
(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
(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
CID 54481705
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
CID 20870414
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
CID 58848988
(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
1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
CID 20830451

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid (CID 100918605) is (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCCC(C)C.
What is the InChIKey of (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KRZDQCFUWCIWSL-OBTVHEKISA-N. The full InChI is InChI=1S/C28H44N2O5/c1-5-7-14-29(15-8-6-2)26(31)18-30-17-22(21-12-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)11-9-10-20(3)4/h12-13,16,20,22-23,27H,5-11,14-15,17-19H2,1-4H3,(H,32,33)/t22-,23+,27-/m0/s1.
What are the key properties of (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid?
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 488.67 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 100918605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).