(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H26N2O5S — CID 3065464

IUPAC(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOc1ccc(C2(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)CCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-3-29-15-8-6-14(7-9-15)22(10-4-5-11-22)21(28)23-16-18(25)24-17(20(26)27)13(2)12-30-19(16)24/h6-9,16,19H,3-5,10-12H2,1-2H3,(H,23,28)(H,26,27)/t16-,19-/m1/s1
InChIKeyQIHYYQLUMHDLTE-VQIMIIECSA-N
MW430.53 g/mol
LogP2.66
Rot. Bonds6

About (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3065464) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID3065464
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOc1ccc(C2(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)CCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-3-29-15-8-6-14(7-9-15)22(10-4-5-11-22)21(28)23-16-18(25)24-17(20(26)27)13(2)12-30-19(16)24/h6-9,16,19H,3-5,10-12H2,1-2H3,(H,23,28)(H,26,27)/t16-,19-/m1/s1
InChIKeyQIHYYQLUMHDLTE-VQIMIIECSA-N
XLogP2.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7S)-7-[[1-(4-butoxyphenyl)cyclobutanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135856049
sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23680108
sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23680106
(6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54376817
(6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23637887
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(6R,7S)-3-(acetyloxymethyl)-7-[[1-(2-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23637891
3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118496653
(6S)-7-[[2-[(6-methoxynaphthalen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828804
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3065464) is (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOc1ccc(C2(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)CCCC2)cc1.
What is the InChIKey of (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QIHYYQLUMHDLTE-VQIMIIECSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-29-15-8-6-14(7-9-15)22(10-4-5-11-22)21(28)23-16-18(25)24-17(20(26)27)13(2)12-30-19(16)24/h6-9,16,19H,3-5,10-12H2,1-2H3,(H,23,28)(H,26,27)/t16-,19-/m1/s1.
What are the key properties of (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 430.53 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3065464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).