1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide

C21H27N3O5S — CID 4964769

IUPAC1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)c1ccccc1
InChIInChI=1S/C21H27N3O5S/c1-13(14-8-5-4-6-9-14)22-19(26)15-10-7-11-23(15)20(27)18-21(2,3)30(28,29)17-12-16(25)24(17)18/h4-6,8-9,13,15,17-18H,7,10-12H2,1-3H3,(H,22,26)
InChIKeyGMONKKZFTGPHOK-UHFFFAOYSA-N
MW433.53 g/mol
LogP0.99
Rot. Bonds4

About 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide

1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 4964769) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID4964769
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)c1ccccc1
InChIInChI=1S/C21H27N3O5S/c1-13(14-8-5-4-6-9-14)22-19(26)15-10-7-11-23(15)20(27)18-21(2,3)30(28,29)17-12-16(25)24(17)18/h4-6,8-9,13,15,17-18H,7,10-12H2,1-3H3,(H,22,26)
InChIKeyGMONKKZFTGPHOK-UHFFFAOYSA-N
XLogP0.99
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[[1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 4965068
3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4965531
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4966525
1-N-butyl-2-N-(1-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 42702590
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
(2S)-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 142159186
(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 50944085
1-acetyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 86922947
N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide
CID 71893825
(2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide
CID 56623357
(2S)-N-[2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 90045900

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide (CID 4964769) is 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)c1ccccc1.
What is the InChIKey of 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is GMONKKZFTGPHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-13(14-8-5-4-6-9-14)22-19(26)15-10-7-11-23(15)20(27)18-21(2,3)30(28,29)17-12-16(25)24(17)18/h4-6,8-9,13,15,17-18H,7,10-12H2,1-3H3,(H,22,26).
What are the key properties of 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide?
1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 4964769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).