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

C24H30N2O4 — CID 102061884

IUPAC(2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@@H](c2ccccc2)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O4/c1-4-14-25(2)21(27)16-26-15-20(17-8-6-5-7-9-17)22(24(28)29)23(26)18-10-12-19(30-3)13-11-18/h5-13,20,22-23H,4,14-16H2,1-3H3,(H,28,29)/t20-,22-,23+/m0/s1
InChIKeyNGAZIDIHAFKFJW-ACIOBRDBSA-N
MW410.51 g/mol
LogP3.40
Rot. Bonds8

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

(2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 102061884) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID102061884
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@@H](c2ccccc2)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O4/c1-4-14-25(2)21(27)16-26-15-20(17-8-6-5-7-9-17)22(24(28)29)23(26)18-10-12-19(30-3)13-11-18/h5-13,20,22-23H,4,14-16H2,1-3H3,(H,28,29)/t20-,22-,23+/m0/s1
InChIKeyNGAZIDIHAFKFJW-ACIOBRDBSA-N
XLogP3.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R,4S)-2,4-bis(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate
CID 10671987
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(pentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10184472
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 10744041
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872145
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22872148
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10718385
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11155412
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322637

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 102061884) is (2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid is CCCN(C)C(=O)CN1C[C@@H](c2ccccc2)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is NGAZIDIHAFKFJW-ACIOBRDBSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-4-14-25(2)21(27)16-26-15-20(17-8-6-5-7-9-17)22(24(28)29)23(26)18-10-12-19(30-3)13-11-18/h5-13,20,22-23H,4,14-16H2,1-3H3,(H,28,29)/t20-,22-,23+/m0/s1.
What are the key properties of (2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid?
(2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 410.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102061884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).