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

C29H40N2O5 — CID 10767586

IUPAC(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H40N2O5/c1-5-7-17-30(18-8-6-2)26(32)20-31-19-25(21-9-13-23(35-3)14-10-21)27(29(33)34)28(31)22-11-15-24(36-4)16-12-22/h9-16,25,27-28H,5-8,17-20H2,1-4H3,(H,33,34)/t25-,27-,28+/m1/s1
InChIKeyFLKHEWXEYTUALG-KZQOYIJHSA-N
MW496.65 g/mol
LogP4.97
Rot. Bonds13

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

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10767586) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10767586
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H40N2O5/c1-5-7-17-30(18-8-6-2)26(32)20-31-19-25(21-9-13-23(35-3)14-10-21)27(29(33)34)28(31)22-11-15-24(36-4)16-12-22/h9-16,25,27-28H,5-8,17-20H2,1-4H3,(H,33,34)/t25-,27-,28+/m1/s1
InChIKeyFLKHEWXEYTUALG-KZQOYIJHSA-N
XLogP4.97
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10767586) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)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)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FLKHEWXEYTUALG-KZQOYIJHSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-5-7-17-30(18-8-6-2)26(32)20-31-19-25(21-9-13-23(35-3)14-10-21)27(29(33)34)28(31)22-11-15-24(36-4)16-12-22/h9-16,25,27-28H,5-8,17-20H2,1-4H3,(H,33,34)/t25-,27-,28+/m1/s1.
What are the key properties of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 496.65 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10767586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).