1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C27H30ClN5O8S3 — CID 70387804

IUPAC1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCC(=O)OC(C)OC(=O)C1=C(CSc2ncns2)CS[C@H]2C(NC(=O)C(O)c3ccccc3C(=O)[C@@H]3CCCN3)C(=O)N12.Cl
InChIInChI=1S/C27H29N5O8S3.ClH/c1-13(33)39-14(2)40-26(38)20-15(11-42-27-29-12-30-43-27)10-41-25-19(24(37)32(20)25)31-23(36)22(35)17-7-4-3-6-16(17)21(34)18-8-5-9-28-18;/h3-4,6-7,12,14,18-19,22,25,28,35H,5,8-11H2,1-2H3,(H,31,36);1H/t14?,18-,19?,22?,25-;/m0./s1
InChIKeyKMMBZKPCLBWCDM-HBQUKXGXSA-N
MW684.22 g/mol
LogP1.83
Rot. Bonds11

About 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 70387804) has the molecular formula C27H30ClN5O8S3 and a molecular weight of 684.22 g/mol. Its IUPAC name is 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
PubChem CID70387804
Molecular FormulaC27H30ClN5O8S3
Molecular Weight684.22 g/mol
Exact Mass683.09
IUPAC Name1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCC(=O)OC(C)OC(=O)C1=C(CSc2ncns2)CS[C@H]2C(NC(=O)C(O)c3ccccc3C(=O)[C@@H]3CCCN3)C(=O)N12.Cl
InChIInChI=1S/C27H29N5O8S3.ClH/c1-13(33)39-14(2)40-26(38)20-15(11-42-27-29-12-30-43-27)10-41-25-19(24(37)32(20)25)31-23(36)22(35)17-7-4-3-6-16(17)21(34)18-8-5-9-28-18;/h3-4,6-7,12,14,18-19,22,25,28,35H,5,8-11H2,1-2H3,(H,31,36);1H/t14?,18-,19?,22?,25-;/m0./s1
InChIKeyKMMBZKPCLBWCDM-HBQUKXGXSA-N
XLogP1.83
TPSA177.12 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.22
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride with MolForge

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Related Compounds

1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70406442
(6S)-7-[[2-[2-[(2S)-2-amino-3-[2-[(2S)-2-amino-4-methylpentanoyl]phenyl]propanoyl]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827364
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
(6R)-7-[[2-(4-ethoxycarbonylphenyl)-2-hydroxyacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70633936
(7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794135
(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70623444
(6R,7R)-3-(acetyloxymethyl)-7-[(2,2-diphenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10226856
(6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22801175
(6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790302
2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-hydroxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18604039
benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713143

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The IUPAC name of 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 70387804) is 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.
What is the SMILES notation for 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The canonical SMILES for 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is CC(=O)OC(C)OC(=O)C1=C(CSc2ncns2)CS[C@H]2C(NC(=O)C(O)c3ccccc3C(=O)[C@@H]3CCCN3)C(=O)N12.Cl.
What is the InChIKey of 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The InChIKey is KMMBZKPCLBWCDM-HBQUKXGXSA-N. The full InChI is InChI=1S/C27H29N5O8S3.ClH/c1-13(33)39-14(2)40-26(38)20-15(11-42-27-29-12-30-43-27)10-41-25-19(24(37)32(20)25)31-23(36)22(35)17-7-4-3-6-16(17)21(34)18-8-5-9-28-18;/h3-4,6-7,12,14,18-19,22,25,28,35H,5,8-11H2,1-2H3,(H,31,36);1H/t14?,18-,19?,22?,25-;/m0./s1.
What are the key properties of 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 684.22 g/mol, XLogP of 1.83, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-pyrrolidine-2-carbonyl]phenyl]acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 70387804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).