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

C21H26N2O4S — CID 155563268

IUPACbutyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-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)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C21H26N2O4S/c1-3-4-12-27-21(26)18-14(2)13-28-20-17(19(25)23(18)20)22-16(24)11-10-15-8-6-5-7-9-15/h5-9,17,20H,3-4,10-13H2,1-2H3,(H,22,24)/t17-,20-/m1/s1
InChIKeyDPOYYBSCWTYOOS-YLJYHZDGSA-N
MW402.52 g/mol
LogP2.64
Rot. Bonds8

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

butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155563268) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155563268
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Namebutyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-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)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C21H26N2O4S/c1-3-4-12-27-21(26)18-14(2)13-28-20-17(19(25)23(18)20)22-16(24)11-10-15-8-6-5-7-9-15/h5-9,17,20H,3-4,10-13H2,1-2H3,(H,22,24)/t17-,20-/m1/s1
InChIKeyDPOYYBSCWTYOOS-YLJYHZDGSA-N
XLogP2.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cephalexin
CID 27447
Cephaloglycin
CID 19150
Cefaclor Monohydrate
CID 51038
Cephalexin Monohydrate
CID 62921
(6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 6560168
Penethamate hydriodide
CID 71796
Cephalosporin G
CID 68940
Cephalexin Hydrochloride
CID 62979
CID 7048572
CID 7048572
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 194216
Benzylpenicillin beta-diethylaminoethyl ester
CID 71797
cefalexin HCl monohydrate
CID 62922

Frequently Asked Questions

What is the IUPAC name of butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155563268) is butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-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)CCc3ccccc3)C(=O)N12.
What is the InChIKey of butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DPOYYBSCWTYOOS-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-4-12-27-21(26)18-14(2)13-28-20-17(19(25)23(18)20)22-16(24)11-10-15-8-6-5-7-9-15/h5-9,17,20H,3-4,10-13H2,1-2H3,(H,22,24)/t17-,20-/m1/s1.
What are the key properties of butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155563268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).