(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide

C22H34N2O4 — CID 93154716

IUPAC(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C22H34N2O4/c1-14(2)9-10-23-21(25)19-13-24(22(26)15(3)4)12-18(19)17-8-7-16(27-5)11-20(17)28-6/h7-8,11,14-15,18-19H,9-10,12-13H2,1-6H3,(H,23,25)/t18-,19-/m1/s1
InChIKeyCTRMHPAIISGRCS-RTBURBONSA-N
MW390.52 g/mol
LogP3.06
Rot. Bonds8

About (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide

(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide (PubChem CID 93154716) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
PubChem CID93154716
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C22H34N2O4/c1-14(2)9-10-23-21(25)19-13-24(22(26)15(3)4)12-18(19)17-8-7-16(27-5)11-20(17)28-6/h7-8,11,14-15,18-19H,9-10,12-13H2,1-6H3,(H,23,25)/t18-,19-/m1/s1
InChIKeyCTRMHPAIISGRCS-RTBURBONSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154020
(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93154740
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681965
(3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93154757
(3R,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150748
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150770
4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42830404
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154059
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772
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
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 93152257

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide (CID 93154716) is (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide is COc1ccc([C@H]2CN(C(=O)C(C)C)C[C@H]2C(=O)NCCC(C)C)c(OC)c1.
What is the InChIKey of (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide?
The InChIKey is CTRMHPAIISGRCS-RTBURBONSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-14(2)9-10-23-21(25)19-13-24(22(26)15(3)4)12-18(19)17-8-7-16(27-5)11-20(17)28-6/h7-8,11,14-15,18-19H,9-10,12-13H2,1-6H3,(H,23,25)/t18-,19-/m1/s1.
What are the key properties of (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide has a molecular weight of 390.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).