sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H25N4NaO5S2 — CID 88523739

IUPACsodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]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)C(CC3CC4CCC3O4)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H26N4O5S2.Na/c1-20(2)14(18(27)28)24-16(26)13(17(24)31-20)23-15(25)10(11-7-30-19(21)22-11)6-8-5-9-3-4-12(8)29-9;/h7-10,12-14,17H,3-6H2,1-2H3,(H2,21,22)(H,23,25)(H,27,28);/q;+1/p-1/t8?,9?,10?,12?,13-,14+,17-;/m1./s1
InChIKeyMAQJZRYIDYHQOY-MXHCZDFZSA-M
MW488.57 g/mol
LogP-2.93
Rot. Bonds6

About sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88523739) has the molecular formula C20H25N4NaO5S2 and a molecular weight of 488.57 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88523739
Molecular FormulaC20H25N4NaO5S2
Molecular Weight488.57 g/mol
Exact Mass488.12
IUPAC Namesodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]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)C(CC3CC4CCC3O4)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H26N4O5S2.Na/c1-20(2)14(18(27)28)24-16(26)13(17(24)31-20)23-15(25)10(11-7-30-19(21)22-11)6-8-5-9-3-4-12(8)29-9;/h7-10,12-14,17H,3-6H2,1-2H3,(H2,21,22)(H,23,25)(H,27,28);/q;+1/p-1/t8?,9?,10?,12?,13-,14+,17-;/m1./s1
InChIKeyMAQJZRYIDYHQOY-MXHCZDFZSA-M
XLogP-2.93
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 5-2.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88611697
(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88523697
(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22844769
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88663845
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627195
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-methylcyclopentyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627232
sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22796523
sodium (2S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 172897563
sodium (2R,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135391158
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627233
sodium (2S,5R,6R)-6-[[(2S)-2-amino-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 169433505
sodium (2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627235

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]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-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88523739) is sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]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-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]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-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]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)C(CC3CC4CCC3O4)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MAQJZRYIDYHQOY-MXHCZDFZSA-M. The full InChI is InChI=1S/C20H26N4O5S2.Na/c1-20(2)14(18(27)28)24-16(26)13(17(24)31-20)23-15(25)10(11-7-30-19(21)22-11)6-8-5-9-3-4-12(8)29-9;/h7-10,12-14,17H,3-6H2,1-2H3,(H2,21,22)(H,23,25)(H,27,28);/q;+1/p-1/t8?,9?,10?,12?,13-,14+,17-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 488.57 g/mol, XLogP of -2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88523739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).