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

C29H46N2O5 — CID 10278777

IUPAC(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIInChI=1S/C29H46N2O5/c1-6-9-14-30(15-10-7-2)26(32)19-31-18-22(21-11-12-24-25(16-21)36-20-35-24)27(28(33)34)23(31)17-29(4,5)13-8-3/h11-12,16,22-23,27H,6-10,13-15,17-20H2,1-5H3,(H,33,34)/t22-,23+,27-/m1/s1
InChIKeyONQFGCOKSYLREQ-QSEAXJEQSA-N
MW502.70 g/mol
LogP5.53
Rot. Bonds14

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 10278777) has the molecular formula C29H46N2O5 and a molecular weight of 502.70 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
PubChem CID10278777
Molecular FormulaC29H46N2O5
Molecular Weight502.70 g/mol
Exact Mass502.34
IUPAC Name(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIInChI=1S/C29H46N2O5/c1-6-9-14-30(15-10-7-2)26(32)19-31-18-22(21-11-12-24-25(16-21)36-20-35-24)27(28(33)34)23(31)17-29(4,5)13-8-3/h11-12,16,22-23,27H,6-10,13-15,17-20H2,1-5H3,(H,33,34)/t22-,23+,27-/m1/s1
InChIKeyONQFGCOKSYLREQ-QSEAXJEQSA-N
XLogP5.53
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Atrasentan
CID 159594
Abt-546
CID 9915028
Atrasentan Hydrochloride
CID 159595
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-[2-(2-oxo-pyrrolidin-1-yl)-ethyl]-pyrrolidine-3-carboxylic acid
CID 9806559
4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 9914310
4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 44265870
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 5310990
4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(3-fluoro-4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10119177
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(isobutyl-methyl-carbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10504475
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-((Z)-pent-3-enyl)-pyrrolidine-3-carboxylic acid
CID 10552413
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(3-cyclopropylidene-propyl)-1-dibutylcarbamoylmethyl-pyrrolidine-3-carboxylic acid
CID 10552883
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(hexyl-methyl-carbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10553316

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid (CID 10278777) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)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-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC.
What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ONQFGCOKSYLREQ-QSEAXJEQSA-N. The full InChI is InChI=1S/C29H46N2O5/c1-6-9-14-30(15-10-7-2)26(32)19-31-18-22(21-11-12-24-25(16-21)36-20-35-24)27(28(33)34)23(31)17-29(4,5)13-8-3/h11-12,16,22-23,27H,6-10,13-15,17-20H2,1-5H3,(H,33,34)/t22-,23+,27-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 502.70 g/mol, XLogP of 5.53, 14 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-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10278777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).