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

C26H32N2O6 — CID 10504475

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)C)cc1
InChIInChI=1S/C26H32N2O6/c1-16(2)12-27(3)23(29)14-28-13-20(18-7-10-21-22(11-18)34-15-33-21)24(26(30)31)25(28)17-5-8-19(32-4)9-6-17/h5-11,16,20,24-25H,12-15H2,1-4H3,(H,30,31)/t20-,24-,25+/m0/s1
InChIKeyDNLZLJDBUZCWIJ-KSNOWIBYSA-N
MW468.55 g/mol
LogP3.38
Rot. Bonds8

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

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10504475) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID10504475
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)C)cc1
InChIInChI=1S/C26H32N2O6/c1-16(2)12-27(3)23(29)14-28-13-20(18-7-10-21-22(11-18)34-15-33-21)24(26(30)31)25(28)17-5-8-19(32-4)9-6-17/h5-11,16,20,24-25H,12-15H2,1-4H3,(H,30,31)/t20-,24-,25+/m0/s1
InChIKeyDNLZLJDBUZCWIJ-KSNOWIBYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 10504475) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)CC(C)C)cc1.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DNLZLJDBUZCWIJ-KSNOWIBYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-16(2)12-27(3)23(29)14-28-13-20(18-7-10-21-22(11-18)34-15-33-21)24(26(30)31)25(28)17-5-8-19(32-4)9-6-17/h5-11,16,20,24-25H,12-15H2,1-4H3,(H,30,31)/t20-,24-,25+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 3.38, 8 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)-2-(4-methoxyphenyl)-1-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10504475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).