(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

C23H28N2O5S — CID 135856049

IUPAC(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
SMILESCCCCOc1ccc(C2(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)CCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-4-12-30-16-8-6-15(7-9-16)23(10-5-11-23)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+/m0/s1
InChIKeyUJJPOFIYCNSSCH-FXAWDEMLSA-N
MW444.55 g/mol
LogP3.05
Rot. Bonds8

About (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

(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 (PubChem CID 135856049) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135856049
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(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
SMILESCCCCOc1ccc(C2(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)CCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-4-12-30-16-8-6-15(7-9-16)23(10-5-11-23)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+/m0/s1
InChIKeyUJJPOFIYCNSSCH-FXAWDEMLSA-N
XLogP3.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
(6R,7S)-3-methyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70516741
3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118496653
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
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(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
(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
propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 155528360
(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
butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 155556100
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1ccc(C2(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)CCC2)cc1.
What is the InChIKey of (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?
The InChIKey is UJJPOFIYCNSSCH-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-4-12-30-16-8-6-15(7-9-16)23(10-5-11-23)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+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135856049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).