(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide

C25H33N3O4 — CID 93152829

IUPAC(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@H]2C(=O)NCC(C)C)c1OC
InChIInChI=1S/C25H33N3O4/c1-16(2)13-26-24(29)21-15-28(25(30)27-18-11-9-17(3)10-12-18)14-20(21)19-7-6-8-22(31-4)23(19)32-5/h6-12,16,20-21H,13-15H2,1-5H3,(H,26,29)(H,27,30)/t20-,21-/m1/s1
InChIKeyWDQWUUNPEWFTEB-NHCUHLMSSA-N
MW439.56 g/mol
LogP4.03
Rot. Bonds7

About (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide

(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 93152829) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide
PubChem CID93152829
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@H]2C(=O)NCC(C)C)c1OC
InChIInChI=1S/C25H33N3O4/c1-16(2)13-26-24(29)21-15-28(25(30)27-18-11-9-17(3)10-12-18)14-20(21)19-7-6-8-22(31-4)23(19)32-5/h6-12,16,20-21H,13-15H2,1-5H3,(H,26,29)(H,27,30)/t20-,21-/m1/s1
InChIKeyWDQWUUNPEWFTEB-NHCUHLMSSA-N
XLogP4.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 93152841
4-(2,3-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681155
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
4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681149
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152164
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152152
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-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681461
(3R,4S)-4-(2-methoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151778

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide (CID 93152829) is (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide is COc1cccc([C@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@H]2C(=O)NCC(C)C)c1OC.
What is the InChIKey of (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is WDQWUUNPEWFTEB-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-16(2)13-26-24(29)21-15-28(25(30)27-18-11-9-17(3)10-12-18)14-20(21)19-7-6-8-22(31-4)23(19)32-5/h6-12,16,20-21H,13-15H2,1-5H3,(H,26,29)(H,27,30)/t20-,21-/m1/s1.
What are the key properties of (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide?
(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93152829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).