benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C70H54N10O8S3 — CID 173377975

IUPACbenzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1cc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)C(=NOC(=O)c4ccc[nH]4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3SC2)n2nc(C(=O)OC(c3ccccc3)c3ccccc3)nc2n1
InChIInChI=1S/C70H54N10O8S3/c1-44-40-55(80-68(72-44)75-61(77-80)67(85)87-60(47-28-13-4-14-29-47)48-30-15-5-16-31-48)89-41-49-42-90-64-57(63(82)79(64)58(49)66(84)86-59(45-24-9-2-10-25-45)46-26-11-3-12-27-46)74-62(81)56(78-88-65(83)53-38-23-39-71-53)54-43-91-69(73-54)76-70(50-32-17-6-18-33-50,51-34-19-7-20-35-51)52-36-21-8-22-37-52/h2-40,43,57,59-60,64,71H,41-42H2,1H3,(H,73,76)(H,74,81)/t57-,64-/m1/s1
InChIKeyFBAOETABUHRYDG-NAXHELTKSA-N
MW1259.46 g/mol
LogP11.91
Rot. Bonds21

About benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173377975) has the molecular formula C70H54N10O8S3 and a molecular weight of 1259.46 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID173377975
Molecular FormulaC70H54N10O8S3
Molecular Weight1259.46 g/mol
Exact Mass1258.33
IUPAC Namebenzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCc1cc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)C(=NOC(=O)c4ccc[nH]4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3SC2)n2nc(C(=O)OC(c3ccccc3)c3ccccc3)nc2n1
InChIInChI=1S/C70H54N10O8S3/c1-44-40-55(80-68(72-44)75-61(77-80)67(85)87-60(47-28-13-4-14-29-47)48-30-15-5-16-31-48)89-41-49-42-90-64-57(63(82)79(64)58(49)66(84)86-59(45-24-9-2-10-25-45)46-26-11-3-12-27-46)74-62(81)56(78-88-65(83)53-38-23-39-71-53)54-43-91-69(73-54)76-70(50-32-17-6-18-33-50,51-34-19-7-20-35-51)52-36-21-8-22-37-52/h2-40,43,57,59-60,64,71H,41-42H2,1H3,(H,73,76)(H,74,81)/t57-,64-/m1/s1
InChIKeyFBAOETABUHRYDG-NAXHELTKSA-N
XLogP11.91
TPSA224.46 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.46
LogP ≤ 511.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6R,7R)-7-[[2-(2-methoxypropan-2-yloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173388640
benzhydryl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88501491
benzhydryl (6R,7R)-3-(chloromethyl)-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 131717062
benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
CID 160616874
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-benzodioxole-5-carbonyloxyimino)-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 54453585
benzhydryl (6S,7R)-8-oxo-3-[(5-oxo-2H-furan-3-yl)sulfanylmethyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57082837
benzhydryl (6R,7R)-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methylpyridin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88676435
benzhydryl (6S)-3-(chloromethyl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88669271
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
benzhydryl (6R,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139758053
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
benzhydryl (6R)-3-(chloromethyl)-7-[[(2E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]oxyimino-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 131714025

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173377975) is benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1cc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)C(=NOC(=O)c4ccc[nH]4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3SC2)n2nc(C(=O)OC(c3ccccc3)c3ccccc3)nc2n1.
What is the InChIKey of benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FBAOETABUHRYDG-NAXHELTKSA-N. The full InChI is InChI=1S/C70H54N10O8S3/c1-44-40-55(80-68(72-44)75-61(77-80)67(85)87-60(47-28-13-4-14-29-47)48-30-15-5-16-31-48)89-41-49-42-90-64-57(63(82)79(64)58(49)66(84)86-59(45-24-9-2-10-25-45)46-26-11-3-12-27-46)74-62(81)56(78-88-65(83)53-38-23-39-71-53)54-43-91-69(73-54)76-70(50-32-17-6-18-33-50,51-34-19-7-20-35-51)52-36-21-8-22-37-52/h2-40,43,57,59-60,64,71H,41-42H2,1H3,(H,73,76)(H,74,81)/t57-,64-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1259.46 g/mol, XLogP of 11.91, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-3-[(2-benzhydryloxycarbonyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-7-[[2-(1H-pyrrole-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173377975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).