sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H22ClN2NaO4S — CID 23680103

IUPACsodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H23ClN2O4S.Na/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(9-3-4-10-20)11-5-7-12(21)8-6-11;/h5-8,13-14,16H,3-4,9-10H2,1-2H3,(H,22,27)(H,25,26);/q;+1/p-1/t13-,14+,16-;/m1./s1
InChIKeyHIBDEEIXYWMWQG-CFDZSLPFSA-M
MW444.92 g/mol
LogP-1.55
Rot. Bonds4

About sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23680103) has the molecular formula C20H22ClN2NaO4S and a molecular weight of 444.92 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23680103
Molecular FormulaC20H22ClN2NaO4S
Molecular Weight444.92 g/mol
Exact Mass444.09
IUPAC Namesodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H23ClN2O4S.Na/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(9-3-4-10-20)11-5-7-12(21)8-6-11;/h5-8,13-14,16H,3-4,9-10H2,1-2H3,(H,22,27)(H,25,26);/q;+1/p-1/t13-,14+,16-;/m1./s1
InChIKeyHIBDEEIXYWMWQG-CFDZSLPFSA-M
XLogP-1.55
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23680103) is sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is HIBDEEIXYWMWQG-CFDZSLPFSA-M. The full InChI is InChI=1S/C20H23ClN2O4S.Na/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(9-3-4-10-20)11-5-7-12(21)8-6-11;/h5-8,13-14,16H,3-4,9-10H2,1-2H3,(H,22,27)(H,25,26);/q;+1/p-1/t13-,14+,16-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 444.92 g/mol, XLogP of -1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23680103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).