(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N2O7S2 — CID 88818149

IUPAC(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC#CCSCC(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C16H18N2O7S2/c1-4-5-26-8-11(20)17-16(24-3)14(23)18-12(13(21)22)10(6-25-9(2)19)7-27-15(16)18/h1,15H,5-8H2,2-3H3,(H,17,20)(H,21,22)/t15-,16+/m1/s1
InChIKeyWCIAMMWECQKFQN-CVEARBPZSA-N
MW414.46 g/mol
LogP-0.37
Rot. Bonds8

About (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88818149) has the molecular formula C16H18N2O7S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88818149
Molecular FormulaC16H18N2O7S2
Molecular Weight414.46 g/mol
Exact Mass414.06
IUPAC Name(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC#CCSCC(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C16H18N2O7S2/c1-4-5-26-8-11(20)17-16(24-3)14(23)18-12(13(21)22)10(6-25-9(2)19)7-27-15(16)18/h1,15H,5-8H2,2-3H3,(H,17,20)(H,21,22)/t15-,16+/m1/s1
InChIKeyWCIAMMWECQKFQN-CVEARBPZSA-N
XLogP-0.37
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625582
5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
CID 70572485
(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584162
(6S)-3-(acetyloxymethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794662
(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88776277
potassium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[(2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70582292
methyl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70637834
(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540972
(6R,7S)-3-(acetyloxymethyl)-7-[[2-amino-2-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584340
(7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22797863
(6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625336
(7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6708469

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88818149) is (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CCSCC(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.
What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WCIAMMWECQKFQN-CVEARBPZSA-N. The full InChI is InChI=1S/C16H18N2O7S2/c1-4-5-26-8-11(20)17-16(24-3)14(23)18-12(13(21)22)10(6-25-9(2)19)7-27-15(16)18/h1,15H,5-8H2,2-3H3,(H,17,20)(H,21,22)/t15-,16+/m1/s1.
What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of -0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88818149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).