1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid

C20H21N3O7S — CID 57138860

IUPAC1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1=C(C(=O)N2CCCC2C(=O)O)N2C(=O)C(NC(=O)c3ccccc3)C2S(=O)(=O)C1
InChIInChI=1S/C20H21N3O7S/c1-11-10-31(29,30)19-14(21-16(24)12-6-3-2-4-7-12)17(25)23(19)15(11)18(26)22-9-5-8-13(22)20(27)28/h2-4,6-7,13-14,19H,5,8-10H2,1H3,(H,21,24)(H,27,28)
InChIKeyKRVCJVHRGKFDCX-UHFFFAOYSA-N
MW447.47 g/mol
LogP-0.27
Rot. Bonds4

About 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid

1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 57138860) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID57138860
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1=C(C(=O)N2CCCC2C(=O)O)N2C(=O)C(NC(=O)c3ccccc3)C2S(=O)(=O)C1
InChIInChI=1S/C20H21N3O7S/c1-11-10-31(29,30)19-14(21-16(24)12-6-3-2-4-7-12)17(25)23(19)15(11)18(26)22-9-5-8-13(22)20(27)28/h2-4,6-7,13-14,19H,5,8-10H2,1H3,(H,21,24)(H,27,28)
InChIKeyKRVCJVHRGKFDCX-UHFFFAOYSA-N
XLogP-0.27
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10474533
1-[4-(cyclopropylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 120515009
N-[(2R)-1-benzoylpiperidin-2-yl]-4-methylbenzamide
CID 68592767
1-(4-benzamidobenzoyl)piperidine-2-carboxylic acid
CID 119175893
2-benzamidopiperidine-1-carboxylic acid
CID 151585360
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355631
(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516242
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-[4-(propan-2-ylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 120514922

Frequently Asked Questions

What is the IUPAC name of 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 57138860) is 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid is CC1=C(C(=O)N2CCCC2C(=O)O)N2C(=O)C(NC(=O)c3ccccc3)C2S(=O)(=O)C1.
What is the InChIKey of 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KRVCJVHRGKFDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-11-10-31(29,30)19-14(21-16(24)12-6-3-2-4-7-12)17(25)23(19)15(11)18(26)22-9-5-8-13(22)20(27)28/h2-4,6-7,13-14,19H,5,8-10H2,1H3,(H,21,24)(H,27,28).
What are the key properties of 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid?
1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 447.47 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57138860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).