benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C51H42ClN5O5S2 — CID 173371086

IUPACbenzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESO=C(NC1C(=O)N2CC(CCl)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)C(=NOc1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C51H42ClN5O5S2/c52-32-50(48(60)61-44(35-19-7-1-8-20-35)36-21-9-2-10-22-36)33-57-46(59)43(47(57)64-34-50)54-45(58)42(56-62-40-29-17-6-18-30-40)41-31-63-49(53-41)55-51(37-23-11-3-12-24-37,38-25-13-4-14-26-38)39-27-15-5-16-28-39/h1-31,43-44,47H,32-34H2,(H,53,55)(H,54,58)/t43?,47-,50?/m1/s1
InChIKeyANGMANKFRSYJIF-HMMFVPHXSA-N
MW904.51 g/mol
LogP9.29
Rot. Bonds15

About benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173371086) has the molecular formula C51H42ClN5O5S2 and a molecular weight of 904.51 g/mol. Its IUPAC name is benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID173371086
Molecular FormulaC51H42ClN5O5S2
Molecular Weight904.51 g/mol
Exact Mass903.23
IUPAC Namebenzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESO=C(NC1C(=O)N2CC(CCl)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)C(=NOc1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C51H42ClN5O5S2/c52-32-50(48(60)61-44(35-19-7-1-8-20-35)36-21-9-2-10-22-36)33-57-46(59)43(47(57)64-34-50)54-45(58)42(56-62-40-29-17-6-18-30-40)41-31-63-49(53-41)55-51(37-23-11-3-12-24-37,38-25-13-4-14-26-38)39-27-15-5-16-28-39/h1-31,43-44,47H,32-34H2,(H,53,55)(H,54,58)/t43?,47-,50?/m1/s1
InChIKeyANGMANKFRSYJIF-HMMFVPHXSA-N
XLogP9.29
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.51
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173387230
(4-methoxyphenyl)methyl (6R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173265191
(6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420531
(4-methoxyphenyl)methyl (6R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173341233
benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173366592
benzhydryl (6R)-3-[3-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173369001
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)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173393459
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
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)-3-(2-chloroethenyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173415050
benzhydryl (6R)-3-[1-(7-hydroxy-6-oxophthalazin-2-yl)prop-1-enyl]-7-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173367587

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173371086) is benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is O=C(NC1C(=O)N2CC(CCl)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)C(=NOc1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is ANGMANKFRSYJIF-HMMFVPHXSA-N. The full InChI is InChI=1S/C51H42ClN5O5S2/c52-32-50(48(60)61-44(35-19-7-1-8-20-35)36-21-9-2-10-22-36)33-57-46(59)43(47(57)64-34-50)54-45(58)42(56-62-40-29-17-6-18-30-40)41-31-63-49(53-41)55-51(37-23-11-3-12-24-37,38-25-13-4-14-26-38)39-27-15-5-16-28-39/h1-31,43-44,47H,32-34H2,(H,53,55)(H,54,58)/t43?,47-,50?/m1/s1.
What are the key properties of benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 904.51 g/mol, XLogP of 9.29, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173371086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).