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

C23H28N2O5S — CID 3065465

IUPAC(6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCOc1ccc(C2(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)CCCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-12-30-16-8-6-15(7-9-16)23(10-4-5-11-23)22(29)24-17-19(26)25-18(21(27)28)14(2)13-31-20(17)25/h6-9,17,20H,3-5,10-13H2,1-2H3,(H,24,29)(H,27,28)/t17-,20-/m1/s1
InChIKeyIGYGTCZWVMEQGV-YLJYHZDGSA-N
MW444.55 g/mol
LogP3.05
Rot. Bonds7

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

(6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3065465) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID3065465
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCOc1ccc(C2(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)CCCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-12-30-16-8-6-15(7-9-16)23(10-4-5-11-23)22(29)24-17-19(26)25-18(21(27)28)14(2)13-31-20(17)25/h6-9,17,20H,3-5,10-13H2,1-2H3,(H,24,29)(H,27,28)/t17-,20-/m1/s1
InChIKeyIGYGTCZWVMEQGV-YLJYHZDGSA-N
XLogP3.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3065465) is (6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCOc1ccc(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)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IGYGTCZWVMEQGV-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-12-30-16-8-6-15(7-9-16)23(10-4-5-11-23)22(29)24-17-19(26)25-18(21(27)28)14(2)13-31-20(17)25/h6-9,17,20H,3-5,10-13H2,1-2H3,(H,24,29)(H,27,28)/t17-,20-/m1/s1.
What are the key properties of (6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 444.55 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-methyl-8-oxo-7-[[1-(4-propoxyphenyl)cyclopentanecarbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3065465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).