(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C26H34N2O5 — CID 93149834

IUPAC(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]2C(=O)NCC(C)C)cc(OC)c1OC
InChIInChI=1S/C26H34N2O5/c1-17(2)14-27-26(30)21-16-28(24(29)11-18-9-7-6-8-10-18)15-20(21)19-12-22(31-3)25(33-5)23(13-19)32-4/h6-10,12-13,17,20-21H,11,14-16H2,1-5H3,(H,27,30)/t20-,21+/m0/s1
InChIKeyIEIOGDVSOVMVTR-LEWJYISDSA-N
MW454.57 g/mol
LogP3.27
Rot. Bonds9

About (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93149834) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93149834
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]2C(=O)NCC(C)C)cc(OC)c1OC
InChIInChI=1S/C26H34N2O5/c1-17(2)14-27-26(30)21-16-28(24(29)11-18-9-7-6-8-10-18)15-20(21)19-12-22(31-3)25(33-5)23(13-19)32-4/h6-10,12-13,17,20-21H,11,14-16H2,1-5H3,(H,27,30)/t20-,21+/m0/s1
InChIKeyIEIOGDVSOVMVTR-LEWJYISDSA-N
XLogP3.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149810
(3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150369
(3R,4S)-1-(cyclopentanecarbonyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149829
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 42680269
1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826329
(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 97479093
4-(2-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 97479057
(3S,4R)-1-benzoyl-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149858
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93149834) is (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]2C(=O)NCC(C)C)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IEIOGDVSOVMVTR-LEWJYISDSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-17(2)14-27-26(30)21-16-28(24(29)11-18-9-7-6-8-10-18)15-20(21)19-12-22(31-3)25(33-5)23(13-19)32-4/h6-10,12-13,17,20-21H,11,14-16H2,1-5H3,(H,27,30)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93149834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).