disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H25N7Na2O9S3 — CID 88789680

IUPACdisodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(CS(=O)(=O)[O-])Sc3nn[nH]n3)CS[C@@H]12)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C23H27N7O9S3.2Na/c1-23(2,3)39-22(35)25-14(11-7-5-4-6-8-11)17(31)24-15-18(32)30-16(20(33)34)12(9-40-19(15)30)13(10-42(36,37)38)41-21-26-28-29-27-21;;/h4-8,13-15,19H,9-10H2,1-3H3,(H,24,31)(H,25,35)(H,33,34)(H,36,37,38)(H,26,27,28,29);;/q;2*+1/p-2/t13?,14?,15?,19-;;/m0../s1
InChIKeyZNWSAOYPEDICSO-NGVGXPNISA-L
MW685.67 g/mol
LogP-7.12
Rot. Bonds10

About disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88789680) has the molecular formula C23H25N7Na2O9S3 and a molecular weight of 685.67 g/mol. Its IUPAC name is disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namedisodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88789680
Molecular FormulaC23H25N7Na2O9S3
Molecular Weight685.67 g/mol
Exact Mass685.07
IUPAC Namedisodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(CS(=O)(=O)[O-])Sc3nn[nH]n3)CS[C@@H]12)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C23H27N7O9S3.2Na/c1-23(2,3)39-22(35)25-14(11-7-5-4-6-8-11)17(31)24-15-18(32)30-16(20(33)34)12(9-40-19(15)30)13(10-42(36,37)38)41-21-26-28-29-27-21;;/h4-8,13-15,19H,9-10H2,1-3H3,(H,24,31)(H,25,35)(H,33,34)(H,36,37,38)(H,26,27,28,29);;/q;2*+1/p-2/t13?,14?,15?,19-;;/m0../s1
InChIKeyZNWSAOYPEDICSO-NGVGXPNISA-L
XLogP-7.12
TPSA239.53 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.67
LogP ≤ 5-7.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-3-(hydroxymethyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70525889
disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88783015
(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88796976
[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide
CID 88802377
(6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22804223
(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22809039
dipotassium;(6S)-7-[[2-(2-aminophenyl)-2-hydroxyacetyl]amino]-3-[2-carboxylato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22809028
(6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380391
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22805062
(6R)-3-[(5-carbamoyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154416305
benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57111297
(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-hydroxy-2-(2-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22809043

Frequently Asked Questions

What is the IUPAC name of disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88789680) is disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(CS(=O)(=O)[O-])Sc3nn[nH]n3)CS[C@@H]12)c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZNWSAOYPEDICSO-NGVGXPNISA-L. The full InChI is InChI=1S/C23H27N7O9S3.2Na/c1-23(2,3)39-22(35)25-14(11-7-5-4-6-8-11)17(31)24-15-18(32)30-16(20(33)34)12(9-40-19(15)30)13(10-42(36,37)38)41-21-26-28-29-27-21;;/h4-8,13-15,19H,9-10H2,1-3H3,(H,24,31)(H,25,35)(H,33,34)(H,36,37,38)(H,26,27,28,29);;/q;2*+1/p-2/t13?,14?,15?,19-;;/m0../s1.
What are the key properties of disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 685.67 g/mol, XLogP of -7.12, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(6S)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-[2-sulfonato-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88789680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).