tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C41H41N9O5S3 — CID 54389884

IUPACtert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)=C(C=CCSc3nnnn3C)SCC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C41H41N9O5S3/c1-40(2,3)55-37(53)34-31(22-15-23-56-39-45-47-48-49(39)4)57-25-30-33(36(52)50(30)34)43-35(51)32(46-54-5)29-24-58-38(42-29)44-41(26-16-9-6-10-17-26,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-22,24,30,33H,23,25H2,1-5H3,(H,42,44)(H,43,51)
InChIKeyVFWLWYWTPOVWSZ-UHFFFAOYSA-N
MW836.04 g/mol
LogP5.77
Rot. Bonds14

About tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54389884) has the molecular formula C41H41N9O5S3 and a molecular weight of 836.04 g/mol. Its IUPAC name is tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54389884
Molecular FormulaC41H41N9O5S3
Molecular Weight836.04 g/mol
Exact Mass835.24
IUPAC Nametert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)=C(C=CCSc3nnnn3C)SCC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C41H41N9O5S3/c1-40(2,3)55-37(53)34-31(22-15-23-56-39-45-47-48-49(39)4)57-25-30-33(36(52)50(30)34)43-35(51)32(46-54-5)29-24-58-38(42-29)44-41(26-16-9-6-10-17-26,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-22,24,30,33H,23,25H2,1-5H3,(H,42,44)(H,43,51)
InChIKeyVFWLWYWTPOVWSZ-UHFFFAOYSA-N
XLogP5.77
TPSA165.82 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.04
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(carbamoylhydrazinylidene)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139637888
tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54062101
tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 173326146
tert-butyl (6R,7R)-7-[[(2E)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(oxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131721626
benzhydryl (6S)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-thiophen-2-ylethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88609860
tert-butyl (6R)-7-[[2-(2-methoxypropan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131712151
N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
CID 139641649
methyl (6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88711973
benzhydryl (6R)-3-hydroxy-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139618558
(6R,7R)-3-(iodomethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57070927
(6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15166627
benzhydryl (6R)-3-[(Z)-3-chloroprop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131717509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54389884) is tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)=C(C=CCSc3nnnn3C)SCC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is VFWLWYWTPOVWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N9O5S3/c1-40(2,3)55-37(53)34-31(22-15-23-56-39-45-47-48-49(39)4)57-25-30-33(36(52)50(30)34)43-35(51)32(46-54-5)29-24-58-38(42-29)44-41(26-16-9-6-10-17-26,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-22,24,30,33H,23,25H2,1-5H3,(H,42,44)(H,43,51).
What are the key properties of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 836.04 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[3-(1-methyltetrazol-5-yl)sulfanylprop-1-enyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54389884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).