benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C81H64N8O7S4 — CID 131718696

IUPACbenzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SC(Sc3c[nH]nn3)C(c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C81H64N8O7S4/c90-68(95-72(55-31-11-1-12-32-55)56-33-13-2-14-34-56)52-94-87-69(65-53-98-79(83-65)85-81(62-45-25-8-26-46-62,63-47-27-9-28-48-63)64-49-29-10-30-50-64)74(91)84-70-75(92)89-71(77(93)96-73(57-35-15-3-16-36-57)58-37-17-4-18-38-58)66(54-97-76(70)89)99-78(100-67-51-82-88-86-67)80(59-39-19-5-20-40-59,60-41-21-6-22-42-60)61-43-23-7-24-44-61/h1-51,53,70,72-73,76,78H,52,54H2,(H,83,85)(H,84,91)(H,82,86,88)/b87-69+/t70-,76-,78?/m1/s1
InChIKeyYJLJQNIRLMTNDB-RFNZDQEKSA-N
MW1389.72 g/mol
LogP15.55
Rot. Bonds26

About benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131718696) has the molecular formula C81H64N8O7S4 and a molecular weight of 1389.72 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131718696
Molecular FormulaC81H64N8O7S4
Molecular Weight1389.72 g/mol
Exact Mass1388.38
IUPAC Namebenzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SC(Sc3c[nH]nn3)C(c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C81H64N8O7S4/c90-68(95-72(55-31-11-1-12-32-55)56-33-13-2-14-34-56)52-94-87-69(65-53-98-79(83-65)85-81(62-45-25-8-26-46-62,63-47-27-9-28-48-63)64-49-29-10-30-50-64)74(91)84-70-75(92)89-71(77(93)96-73(57-35-15-3-16-36-57)58-37-17-4-18-38-58)66(54-97-76(70)89)99-78(100-67-51-82-88-86-67)80(59-39-19-5-20-40-59,60-41-21-6-22-42-60)61-43-23-7-24-44-61/h1-51,53,70,72-73,76,78H,52,54H2,(H,83,85)(H,84,91)(H,82,86,88)/b87-69+/t70-,76-,78?/m1/s1
InChIKeyYJLJQNIRLMTNDB-RFNZDQEKSA-N
XLogP15.55
TPSA190.09 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.72
LogP ≤ 515.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 88619286
(6S,7R)-3-(2-amino-2-oxoethyl)sulfanyl-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-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 56622553
benzhydryl (6R,7R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[(Z)-pent-1-en-3-ynyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172930655
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)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88644447
benzhydryl (6S)-3-acetylsulfanyl-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]oct-2-ene-2-carboxylate
CID 54341846
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 (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)-8-oxo-7-[[(2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88669279
(6R,7R)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-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-carboxylic acid
CID 88651645
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 (6S)-7-[[2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54409132

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131718696) is benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SC(Sc3c[nH]nn3)C(c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is YJLJQNIRLMTNDB-RFNZDQEKSA-N. The full InChI is InChI=1S/C81H64N8O7S4/c90-68(95-72(55-31-11-1-12-32-55)56-33-13-2-14-34-56)52-94-87-69(65-53-98-79(83-65)85-81(62-45-25-8-26-46-62,63-47-27-9-28-48-63)64-49-29-10-30-50-64)74(91)84-70-75(92)89-71(77(93)96-73(57-35-15-3-16-36-57)58-37-17-4-18-38-58)66(54-97-76(70)89)99-78(100-67-51-82-88-86-67)80(59-39-19-5-20-40-59,60-41-21-6-22-42-60)61-43-23-7-24-44-61/h1-51,53,70,72-73,76,78H,52,54H2,(H,83,85)(H,84,91)(H,82,86,88)/b87-69+/t70-,76-,78?/m1/s1.
What are the key properties of benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1389.72 g/mol, XLogP of 15.55, 26 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[2,2,2-triphenyl-1-(1H-triazol-4-ylsulfanyl)ethyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131718696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).