7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid

C46H58N8O11S3 — CID 10486171

IUPAC7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)C2SC1.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CS(=O)(=O)O
InChIInChI=1S/C33H27N5O5S2.3C4H9NO.CH4O3S/c1-2-20-18-44-30-26(29(40)38(30)27(20)31(41)42)36-28(39)25(24-19-45-32(34)35-24)37-43-33(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;3*1-4(6)5(2)3;1-5(2,3)4/h2-17,19,26,30H,1,18H2,(H2,34,35)(H,36,39)(H,41,42);3*1-3H3;1H3,(H,2,3,4)/b37-25+;;;;
InChIKeyNONMBQKTBHLPGQ-XSRBQKPDSA-N
MW995.22 g/mol
LogP4.15
Rot. Bonds10

About 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid

7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid (PubChem CID 10486171) has the molecular formula C46H58N8O11S3 and a molecular weight of 995.22 g/mol. Its IUPAC name is 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid.

Molecular Properties

Compound Name7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid
PubChem CID10486171
Molecular FormulaC46H58N8O11S3
Molecular Weight995.22 g/mol
Exact Mass994.34
IUPAC Name7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)C2SC1.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CS(=O)(=O)O
InChIInChI=1S/C33H27N5O5S2.3C4H9NO.CH4O3S/c1-2-20-18-44-30-26(29(40)38(30)27(20)31(41)42)36-28(39)25(24-19-45-32(34)35-24)37-43-33(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;3*1-4(6)5(2)3;1-5(2,3)4/h2-17,19,26,30H,1,18H2,(H2,34,35)(H,36,39)(H,41,42);3*1-3H3;1H3,(H,2,3,4)/b37-25+;;;;
InChIKeyNONMBQKTBHLPGQ-XSRBQKPDSA-N
XLogP4.15
TPSA262.51 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.22
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid with MolForge

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Related Compounds

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58636537
potassium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87506869
(6R,7R)-7-[[(2E)-2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;methanesulfonic acid
CID 10052814
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10938930
1-ethoxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88600575
(6R,7R)-7-[[(2Z)-2-(2-(15N)azanyl-(213C,315N)1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 71314608
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87506936
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131714458
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87541107
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylpropoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139627201
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 88603400
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139595263

Frequently Asked Questions

What is the IUPAC name of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid?
The IUPAC name of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid (CID 10486171) is 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid.
What is the SMILES notation for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid?
The canonical SMILES for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid is C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)C2SC1.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CS(=O)(=O)O.
What is the InChIKey of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid?
The InChIKey is NONMBQKTBHLPGQ-XSRBQKPDSA-N. The full InChI is InChI=1S/C33H27N5O5S2.3C4H9NO.CH4O3S/c1-2-20-18-44-30-26(29(40)38(30)27(20)31(41)42)36-28(39)25(24-19-45-32(34)35-24)37-43-33(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;3*1-4(6)5(2)3;1-5(2,3)4/h2-17,19,26,30H,1,18H2,(H2,34,35)(H,36,39)(H,41,42);3*1-3H3;1H3,(H,2,3,4)/b37-25+;;;;.
What are the key properties of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid?
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid has a molecular weight of 995.22 g/mol, XLogP of 4.15, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(N,N-dimethylacetamide);methanesulfonic acid is sourced from PubChem (CID 10486171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).