(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C29H38N2O6 — CID 10601795

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C29H38N2O6/c1-18(2)13-30(14-19(3)4)26(32)16-31-15-23(21-8-11-24-25(12-21)37-17-36-24)27(29(33)34)28(31)20-6-9-22(35-5)10-7-20/h6-12,18-19,23,27-28H,13-17H2,1-5H3,(H,33,34)/t23-,27-,28+/m0/s1
InChIKeyVTCRAOPUDXFWQI-MXSCXNJPSA-N
MW510.63 g/mol
LogP4.41
Rot. Bonds10

About (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10601795) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10601795
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C29H38N2O6/c1-18(2)13-30(14-19(3)4)26(32)16-31-15-23(21-8-11-24-25(12-21)37-17-36-24)27(29(33)34)28(31)20-6-9-22(35-5)10-7-20/h6-12,18-19,23,27-28H,13-17H2,1-5H3,(H,33,34)/t23-,27-,28+/m0/s1
InChIKeyVTCRAOPUDXFWQI-MXSCXNJPSA-N
XLogP4.41
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

Atrasentan
CID 159594
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-
CID 5310991
Abt-546
CID 9915028
Atrasentan Hydrochloride
CID 159595
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(3-fluoro-4-methoxy-phenyl)-1-{2-[(pentane-1-sulfonyl)-propyl-amino]-ethyl}-pyrrolidine-3-carboxylic acid
CID 9916235
(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
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(2,2-dimethyl-pentyl)-pyrrolidine-3-carboxylic acid
CID 10278777
1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzofuran-5-yl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10346184
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,6-diethyl-phenylcarbamoyl)-methyl]-2-[4-(2-methoxy-ethoxy)-phenyl]-pyrrolidine-3-carboxylic acid
CID 10816963
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10601795) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VTCRAOPUDXFWQI-MXSCXNJPSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-18(2)13-30(14-19(3)4)26(32)16-31-15-23(21-8-11-24-25(12-21)37-17-36-24)27(29(33)34)28(31)20-6-9-22(35-5)10-7-20/h6-12,18-19,23,27-28H,13-17H2,1-5H3,(H,33,34)/t23-,27-,28+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10601795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).