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

C25H32N2O5 — CID 10813007

IUPAC(2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H32N2O5/c1-5-14-26(2)22(28)16-27-15-21(17-6-10-19(31-3)11-7-17)23(25(29)30)24(27)18-8-12-20(32-4)13-9-18/h6-13,21,23-24H,5,14-16H2,1-4H3,(H,29,30)/t21-,23-,24+/m1/s1
InChIKeyBVNZXNOMGWQSDJ-JRFVFWCSSA-N
MW440.54 g/mol
LogP3.41
Rot. Bonds9

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

(2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10813007) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID10813007
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H32N2O5/c1-5-14-26(2)22(28)16-27-15-21(17-6-10-19(31-3)11-7-17)23(25(29)30)24(27)18-8-12-20(32-4)13-9-18/h6-13,21,23-24H,5,14-16H2,1-4H3,(H,29,30)/t21-,23-,24+/m1/s1
InChIKeyBVNZXNOMGWQSDJ-JRFVFWCSSA-N
XLogP3.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 10813007) is (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BVNZXNOMGWQSDJ-JRFVFWCSSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-5-14-26(2)22(28)16-27-15-21(17-6-10-19(31-3)11-7-17)23(25(29)30)24(27)18-8-12-20(32-4)13-9-18/h6-13,21,23-24H,5,14-16H2,1-4H3,(H,29,30)/t21-,23-,24+/m1/s1.
What are the key properties of (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10813007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).