(2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid

C29H38F2N2O3 — CID 54293759

IUPAC(2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@H](C(=O)O)[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C29H38F2N2O3/c1-4-7-15-32(16-8-5-2)26(34)19-33-18-23(22-13-14-24(30)25(31)17-22)27(29(35)36)28(33)21-11-9-20(6-3)10-12-21/h9-14,17,23,27-28H,4-8,15-16,18-19H2,1-3H3,(H,35,36)/t23-,27+,28-/m1/s1
InChIKeyRZIKFHUDIPWRPW-KEKPKEOLSA-N
MW500.63 g/mol
LogP5.80
Rot. Bonds12

About (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid

(2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 54293759) has the molecular formula C29H38F2N2O3 and a molecular weight of 500.63 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID54293759
Molecular FormulaC29H38F2N2O3
Molecular Weight500.63 g/mol
Exact Mass500.29
IUPAC Name(2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@H](C(=O)O)[C@H]1c1ccc(CC)cc1
InChIInChI=1S/C29H38F2N2O3/c1-4-7-15-32(16-8-5-2)26(34)19-33-18-23(22-13-14-24(30)25(31)17-22)27(29(35)36)28(33)21-11-9-20(6-3)10-12-21/h9-14,17,23,27-28H,4-8,15-16,18-19H2,1-3H3,(H,35,36)/t23-,27+,28-/m1/s1
InChIKeyRZIKFHUDIPWRPW-KEKPKEOLSA-N
XLogP5.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid (CID 54293759) is (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@H](C(=O)O)[C@H]1c1ccc(CC)cc1.
What is the InChIKey of (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RZIKFHUDIPWRPW-KEKPKEOLSA-N. The full InChI is InChI=1S/C29H38F2N2O3/c1-4-7-15-32(16-8-5-2)26(34)19-33-18-23(22-13-14-24(30)25(31)17-22)27(29(35)36)28(33)21-11-9-20(6-3)10-12-21/h9-14,17,23,27-28H,4-8,15-16,18-19H2,1-3H3,(H,35,36)/t23-,27+,28-/m1/s1.
What are the key properties of (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 500.63 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(3,4-difluorophenyl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54293759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).