(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

C26H34N2O4 — CID 93153926

IUPAC(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)CC(C)C)C[C@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C26H34N2O4/c1-18(2)13-25(29)28-16-22(21-14-20(31-4)11-12-24(21)32-5)23(17-28)26(30)27(3)15-19-9-7-6-8-10-19/h6-12,14,18,22-23H,13,15-17H2,1-5H3/t22-,23-/m1/s1
InChIKeyZTCNLZVJXVGWGD-DHIUTWEWSA-N
MW438.57 g/mol
LogP3.95
Rot. Bonds8

About (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide

(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (PubChem CID 93153926) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
PubChem CID93153926
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CN(C(=O)CC(C)C)C[C@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C26H34N2O4/c1-18(2)13-25(29)28-16-22(21-14-20(31-4)11-12-24(21)32-5)23(17-28)26(30)27(3)15-19-9-7-6-8-10-19/h6-12,14,18,22-23H,13,15-17H2,1-5H3/t22-,23-/m1/s1
InChIKeyZTCNLZVJXVGWGD-DHIUTWEWSA-N
XLogP3.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93154415
(3S,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93154413
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93153939
(3R,4R)-N-benzyl-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 93153953
4-(2,5-dimethoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680732
1-acetyl-N-benzyl-4-(2-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42829675
4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42830384
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 98627042
(3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 93153004
4-(2,5-dimethoxyphenyl)-N-ethyl-1-(4-methoxybenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 42681611
(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 97479093
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide (CID 93153926) is (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@H]2CN(C(=O)CC(C)C)C[C@H]2C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
The InChIKey is ZTCNLZVJXVGWGD-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-18(2)13-25(29)28-16-22(21-14-20(31-4)11-12-24(21)32-5)23(17-28)26(30)27(3)15-19-9-7-6-8-10-19/h6-12,14,18,22-23H,13,15-17H2,1-5H3/t22-,23-/m1/s1.
What are the key properties of (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-benzyl-4-(2,5-dimethoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93153926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).