(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide

C23H29N3O4 — CID 93150987

IUPAC(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
SMILESCCNC(=O)N1C[C@H](c2cc(OC)ccc2OC)[C@H](C(=O)NCc2ccccc2)C1
InChIInChI=1S/C23H29N3O4/c1-4-24-23(28)26-14-19(18-12-17(29-2)10-11-21(18)30-3)20(15-26)22(27)25-13-16-8-6-5-7-9-16/h5-12,19-20H,4,13-15H2,1-3H3,(H,24,28)(H,25,27)/t19-,20-/m1/s1
InChIKeyQXGOMYCXIAUADO-WOJBJXKFSA-N
MW411.50 g/mol
LogP2.77
Rot. Bonds7

About (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide

(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide (PubChem CID 93150987) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
PubChem CID93150987
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
SMILESCCNC(=O)N1C[C@H](c2cc(OC)ccc2OC)[C@H](C(=O)NCc2ccccc2)C1
InChIInChI=1S/C23H29N3O4/c1-4-24-23(28)26-14-19(18-12-17(29-2)10-11-21(18)30-3)20(15-26)22(27)25-13-16-8-6-5-7-9-16/h5-12,19-20H,4,13-15H2,1-3H3,(H,24,28)(H,25,27)/t19-,20-/m1/s1
InChIKeyQXGOMYCXIAUADO-WOJBJXKFSA-N
XLogP2.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
CID 93150989
(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 97479093
4-(2,5-dimethoxyphenyl)-1-N-ethyl-3-N-propylpyrrolidine-1,3-dicarboxamide
CID 42680911
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150560
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
(3R,4R)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150722
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
(3R,4S)-N-benzyl-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93154143
4-(2,4-dimethoxyphenyl)-1-N-ethyl-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 42681845
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide (CID 93150987) is (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide is CCNC(=O)N1C[C@H](c2cc(OC)ccc2OC)[C@H](C(=O)NCc2ccccc2)C1.
What is the InChIKey of (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide?
The InChIKey is QXGOMYCXIAUADO-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-24-23(28)26-14-19(18-12-17(29-2)10-11-21(18)30-3)20(15-26)22(27)25-13-16-8-6-5-7-9-16/h5-12,19-20H,4,13-15H2,1-3H3,(H,24,28)(H,25,27)/t19-,20-/m1/s1.
What are the key properties of (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide?
(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide has a molecular weight of 411.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93150987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).