(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C25H32N2O5 — CID 93152164

IUPAC(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@H](C(=O)NCC(C)C)[C@@H](c3cccc(OC)c3OC)C2)cc1
InChIInChI=1S/C25H32N2O5/c1-16(2)13-26-24(28)21-15-27(25(29)17-9-11-18(30-3)12-10-17)14-20(21)19-7-6-8-22(31-4)23(19)32-5/h6-12,16,20-21H,13-15H2,1-5H3,(H,26,28)/t20-,21+/m1/s1
InChIKeyZSPHLKHKRIGXGF-RTWAWAEBSA-N
MW440.54 g/mol
LogP3.34
Rot. Bonds8

About (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 93152164) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID93152164
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@H](C(=O)NCC(C)C)[C@@H](c3cccc(OC)c3OC)C2)cc1
InChIInChI=1S/C25H32N2O5/c1-16(2)13-26-24(28)21-15-27(25(29)17-9-11-18(30-3)12-10-17)14-20(21)19-7-6-8-22(31-4)23(19)32-5/h6-12,16,20-21H,13-15H2,1-5H3,(H,26,28)/t20-,21+/m1/s1
InChIKeyZSPHLKHKRIGXGF-RTWAWAEBSA-N
XLogP3.34
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681149
4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681156
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152191
4-(2,3-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681155
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152152
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681626
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154038
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154059
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884
1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680739

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 93152164) is (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1ccc(C(=O)N2C[C@H](C(=O)NCC(C)C)[C@@H](c3cccc(OC)c3OC)C2)cc1.
What is the InChIKey of (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is ZSPHLKHKRIGXGF-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-16(2)13-26-24(28)21-15-27(25(29)17-9-11-18(30-3)12-10-17)14-20(21)19-7-6-8-22(31-4)23(19)32-5/h6-12,16,20-21H,13-15H2,1-5H3,(H,26,28)/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).