(2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H22N2O5S — CID 70691490

IUPAC(2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1ccc(C(=O)c2cccc(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c2)cc1
InChIInChI=1S/C23H22N2O5S/c1-12-7-9-13(10-8-12)17(26)14-5-4-6-15(11-14)19(27)24-16-20(28)25-18(22(29)30)23(2,3)31-21(16)25/h4-11,16,18,21H,1-3H3,(H,24,27)(H,29,30)/t16-,18+,21-/m1/s1
InChIKeyHPSHHVYXYPFVGX-PLMTUMEDSA-N
MW438.51 g/mol
LogP2.47
Rot. Bonds5

About (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70691490) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70691490
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1ccc(C(=O)c2cccc(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c2)cc1
InChIInChI=1S/C23H22N2O5S/c1-12-7-9-13(10-8-12)17(26)14-5-4-6-15(11-14)19(27)24-16-20(28)25-18(22(29)30)23(2,3)31-21(16)25/h4-11,16,18,21H,1-3H3,(H,24,27)(H,29,30)/t16-,18+,21-/m1/s1
InChIKeyHPSHHVYXYPFVGX-PLMTUMEDSA-N
XLogP2.47
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride
CID 172995578
(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;oxalic acid
CID 175348233
(2S,5R,6R)-6-[(4-azidobenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2762724
(2S,5R)-6-[[(2E)-2-hydrazinylidene-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88783030
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-phenylpyrazine-2-carbonyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 133082232
(2R,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093272
6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 3041
CID 18531013
CID 18531013
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
(2S,5R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12884190
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70691490) is (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1ccc(C(=O)c2cccc(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c2)cc1.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is HPSHHVYXYPFVGX-PLMTUMEDSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-12-7-9-13(10-8-12)17(26)14-5-4-6-15(11-14)19(27)24-16-20(28)25-18(22(29)30)23(2,3)31-21(16)25/h4-11,16,18,21H,1-3H3,(H,24,27)(H,29,30)/t16-,18+,21-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70691490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).