sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H21N4NaO8S2 — CID 70513493

IUPACsodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3cc(-c4cccs4)on3)c3ccccc3)[C@@H]2SC1.[Na+]
InChIInChI=1S/C26H22N4O8S2.Na/c1-13(31)37-11-15-12-40-25-20(24(34)30(25)21(15)26(35)36)28-23(33)19(14-6-3-2-4-7-14)27-22(32)16-10-17(38-29-16)18-8-5-9-39-18;/h2-10,19-20,25H,11-12H2,1H3,(H,27,32)(H,28,33)(H,35,36);/q;+1/p-1/t19?,20-,25+;/m1./s1
InChIKeyCAAILBBJQGSTMC-DWJBXBSXSA-M
MW604.60 g/mol
LogP-2.15
Rot. Bonds9

About sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70513493) has the molecular formula C26H21N4NaO8S2 and a molecular weight of 604.60 g/mol. Its IUPAC name is sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70513493
Molecular FormulaC26H21N4NaO8S2
Molecular Weight604.60 g/mol
Exact Mass604.07
IUPAC Namesodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3cc(-c4cccs4)on3)c3ccccc3)[C@@H]2SC1.[Na+]
InChIInChI=1S/C26H22N4O8S2.Na/c1-13(31)37-11-15-12-40-25-20(24(34)30(25)21(15)26(35)36)28-23(33)19(14-6-3-2-4-7-14)27-22(32)16-10-17(38-29-16)18-8-5-9-39-18;/h2-10,19-20,25H,11-12H2,1H3,(H,27,32)(H,28,33)(H,35,36);/q;+1/p-1/t19?,20-,25+;/m1./s1
InChIKeyCAAILBBJQGSTMC-DWJBXBSXSA-M
XLogP-2.15
TPSA170.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22807169
(7S)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625232
sodium (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(5-methyl-1,2-oxazol-3-yl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70572232
3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2670
sodium 3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23670477
(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
sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70565888
3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 76504464
(6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22818376
disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
CID 173420026
(6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54507429
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54417020

Frequently Asked Questions

What is the IUPAC name of sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70513493) is sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3cc(-c4cccs4)on3)c3ccccc3)[C@@H]2SC1.[Na+].
What is the InChIKey of sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CAAILBBJQGSTMC-DWJBXBSXSA-M. The full InChI is InChI=1S/C26H22N4O8S2.Na/c1-13(31)37-11-15-12-40-25-20(24(34)30(25)21(15)26(35)36)28-23(33)19(14-6-3-2-4-7-14)27-22(32)16-10-17(38-29-16)18-8-5-9-39-18;/h2-10,19-20,25H,11-12H2,1H3,(H,27,32)(H,28,33)(H,35,36);/q;+1/p-1/t19?,20-,25+;/m1./s1.
What are the key properties of sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 604.60 g/mol, XLogP of -2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70513493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).