N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide

C25H26N4O3S — CID 154704610

IUPACN-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1
InChIInChI=1S/C25H26N4O3S/c30-23(25(32)27-16-19-9-4-5-12-26-19)21(15-18-7-2-1-3-8-18)28-24(31)22-10-6-13-29(22)20-11-14-33-17-20/h1-5,7-9,11-12,14,17,21-22H,6,10,13,15-16H2,(H,27,32)(H,28,31)
InChIKeyAELIEKXLQSIXFN-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.72
Rot. Bonds9

About N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide

N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide (PubChem CID 154704610) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide
PubChem CID154704610
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1
InChIInChI=1S/C25H26N4O3S/c30-23(25(32)27-16-19-9-4-5-12-26-19)21(15-18-7-2-1-3-8-18)28-24(31)22-10-6-13-29(22)20-11-14-33-17-20/h1-5,7-9,11-12,14,17,21-22H,6,10,13,15-16H2,(H,27,32)(H,28,31)
InChIKeyAELIEKXLQSIXFN-UHFFFAOYSA-N
XLogP2.72
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848
1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 154706248
(3R)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 177371631
(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095100
N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71691768
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238293
(2S)-N-[(2S)-1-hydroxy-3-pyridin-4-ylpropan-2-yl]-1-phenylpyrrolidine-2-carboxamide
CID 124734809
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
(2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 66644578
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42775734
(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid
CID 68875961
N-(pyridin-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 53499414

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide (CID 154704610) is N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide is O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1.
What is the InChIKey of N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide?
The InChIKey is AELIEKXLQSIXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c30-23(25(32)27-16-19-9-4-5-12-26-19)21(15-18-7-2-1-3-8-18)28-24(31)22-10-6-13-29(22)20-11-14-33-17-20/h1-5,7-9,11-12,14,17,21-22H,6,10,13,15-16H2,(H,27,32)(H,28,31).
What are the key properties of N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide?
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 154704610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).