(6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid

C24H22N2O7S2 — CID 22789266

IUPAC(6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
SMILESCOc1ccc(CC2(NC(=O)CSc3ccccc3)C(=O)N3C(C(=O)O)=C(C(=O)O)CS[C@H]32)cc1
InChIInChI=1S/C24H22N2O7S2/c1-33-15-9-7-14(8-10-15)11-24(25-18(27)13-34-16-5-3-2-4-6-16)22(32)26-19(21(30)31)17(20(28)29)12-35-23(24)26/h2-10,23H,11-13H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t23-,24?/m0/s1
InChIKeyKDMUGRRPTSIWII-UXMRNZNESA-N
MW514.58 g/mol
LogP2.22
Rot. Bonds9

About (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid

(6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid (PubChem CID 22789266) has the molecular formula C24H22N2O7S2 and a molecular weight of 514.58 g/mol. Its IUPAC name is (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
PubChem CID22789266
Molecular FormulaC24H22N2O7S2
Molecular Weight514.58 g/mol
Exact Mass514.09
IUPAC Name(6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
SMILESCOc1ccc(CC2(NC(=O)CSc3ccccc3)C(=O)N3C(C(=O)O)=C(C(=O)O)CS[C@H]32)cc1
InChIInChI=1S/C24H22N2O7S2/c1-33-15-9-7-14(8-10-15)11-24(25-18(27)13-34-16-5-3-2-4-6-16)22(32)26-19(21(30)31)17(20(28)29)12-35-23(24)26/h2-10,23H,11-13H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t23-,24?/m0/s1
InChIKeyKDMUGRRPTSIWII-UXMRNZNESA-N
XLogP2.22
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid?
The IUPAC name of (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid (CID 22789266) is (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid?
The canonical SMILES for (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid is COc1ccc(CC2(NC(=O)CSc3ccccc3)C(=O)N3C(C(=O)O)=C(C(=O)O)CS[C@H]32)cc1.
What is the InChIKey of (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid?
The InChIKey is KDMUGRRPTSIWII-UXMRNZNESA-N. The full InChI is InChI=1S/C24H22N2O7S2/c1-33-15-9-7-14(8-10-15)11-24(25-18(27)13-34-16-5-3-2-4-6-16)22(32)26-19(21(30)31)17(20(28)29)12-35-23(24)26/h2-10,23H,11-13H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t23-,24?/m0/s1.
What are the key properties of (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid?
(6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(4-methoxyphenyl)methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 22789266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).