butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H28N2O5S — CID 155555517

IUPACbutyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12
InChIInChI=1S/C22H28N2O5S/c1-4-5-12-29-22(27)19-14(2)13-30-21-18(20(26)24(19)21)23-17(25)11-8-15-6-9-16(28-3)10-7-15/h6-7,9-10,18,21H,4-5,8,11-13H2,1-3H3,(H,23,25)/t18-,21-/m1/s1
InChIKeySUAMWMFVDCCFIQ-WIYYLYMNSA-N
MW432.54 g/mol
LogP2.64
Rot. Bonds9

About butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155555517) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155555517
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namebutyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12
InChIInChI=1S/C22H28N2O5S/c1-4-5-12-29-22(27)19-14(2)13-30-21-18(20(26)24(19)21)23-17(25)11-8-15-6-9-16(28-3)10-7-15/h6-7,9-10,18,21H,4-5,8,11-13H2,1-3H3,(H,23,25)/t18-,21-/m1/s1
InChIKeySUAMWMFVDCCFIQ-WIYYLYMNSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155555517) is butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12.
What is the InChIKey of butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SUAMWMFVDCCFIQ-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-4-5-12-29-22(27)19-14(2)13-30-21-18(20(26)24(19)21)23-17(25)11-8-15-6-9-16(28-3)10-7-15/h6-7,9-10,18,21H,4-5,8,11-13H2,1-3H3,(H,23,25)/t18-,21-/m1/s1.
What are the key properties of butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (6R,7R)-7-[3-(4-methoxyphenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155555517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).