(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C26H32N2O6 — CID 10298764

IUPAC(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O6/c1-4-11-27(2)23(29)16-28-15-20(18-7-10-21-22(14-18)34-13-12-33-21)24(26(30)31)25(28)17-5-8-19(32-3)9-6-17/h5-10,14,20,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/t20-,24-,25+/m1/s1
InChIKeyFEMRGGRWGGXMND-ZPZUNKDASA-N
MW468.55 g/mol
LogP3.18
Rot. Bonds8

About (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10298764) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID10298764
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O6/c1-4-11-27(2)23(29)16-28-15-20(18-7-10-21-22(14-18)34-13-12-33-21)24(26(30)31)25(28)17-5-8-19(32-3)9-6-17/h5-10,14,20,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/t20-,24-,25+/m1/s1
InChIKeyFEMRGGRWGGXMND-ZPZUNKDASA-N
XLogP3.18
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 10298764) is (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FEMRGGRWGGXMND-ZPZUNKDASA-N. The full InChI is InChI=1S/C26H32N2O6/c1-4-11-27(2)23(29)16-28-15-20(18-7-10-21-22(14-18)34-13-12-33-21)24(26(30)31)25(28)17-5-8-19(32-3)9-6-17/h5-10,14,20,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/t20-,24-,25+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10298764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).