(2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide

C23H27N3O3S — CID 30483407

IUPAC(2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3=O)[C@@H]2c2cccs2)cc1
InChIInChI=1S/C23H27N3O3S/c1-16-7-9-17(10-8-16)26-21(28)15-18(22(26)19-5-3-14-30-19)23(29)24-11-4-13-25-12-2-6-20(25)27/h3,5,7-10,14,18,22H,2,4,6,11-13,15H2,1H3,(H,24,29)/t18-,22+/m0/s1
InChIKeyPVTNSEGWHHORSX-PGRDOPGGSA-N
MW425.55 g/mol
LogP3.28
Rot. Bonds7

About (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide

(2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 30483407) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID30483407
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3=O)[C@@H]2c2cccs2)cc1
InChIInChI=1S/C23H27N3O3S/c1-16-7-9-17(10-8-16)26-21(28)15-18(22(26)19-5-3-14-30-19)23(29)24-11-4-13-25-12-2-6-20(25)27/h3,5,7-10,14,18,22H,2,4,6,11-13,15H2,1H3,(H,24,29)/t18-,22+/m0/s1
InChIKeyPVTNSEGWHHORSX-PGRDOPGGSA-N
XLogP3.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 2557865
N-(furan-2-ylmethyl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 42905931
1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86892074
1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86974222
1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 55822927
N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86880313
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 112759795
N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 47023701
(2R,3S)-N-[(2S)-1-cyanopropan-2-yl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 52536685
(2S,3R)-1-(4-methylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 9117303
N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 55613841
(2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 40918758

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 30483407) is (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3=O)[C@@H]2c2cccs2)cc1.
What is the InChIKey of (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is PVTNSEGWHHORSX-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16-7-9-17(10-8-16)26-21(28)15-18(22(26)19-5-3-14-30-19)23(29)24-11-4-13-25-12-2-6-20(25)27/h3,5,7-10,14,18,22H,2,4,6,11-13,15H2,1H3,(H,24,29)/t18-,22+/m0/s1.
What are the key properties of (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide?
(2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 30483407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).