O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

C78H65ClN6O7S6 — CID 139934092

IUPACO-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
SMILESCC(C)(C)OC(=O)NCCSCc1c(C2=C(C(=S)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4nc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)sc4Cl)[C@H]3SC2)sc2ccsc2c1=O
InChIInChI=1S/C78H65ClN6O7S6/c1-76(2,3)91-75(89)80-45-47-94-48-59-65(86)68-60(44-46-95-68)97-67(59)58-49-96-72-63(71(88)85(72)64(58)73(93)90-66(50-28-12-4-13-29-50)51-30-14-5-15-31-51)81-70(87)62(84-92-78(55-38-22-9-23-39-55,56-40-24-10-25-41-56)57-42-26-11-27-43-57)61-69(79)98-74(82-61)83-77(52-32-16-6-17-33-52,53-34-18-7-19-35-53)54-36-20-8-21-37-54/h4-44,46,63,66,72H,45,47-49H2,1-3H3,(H,80,89)(H,81,87)(H,82,83)/t63?,72-/m1/s1
InChIKeyCDIRUZAKTVGSMI-BFENGHCSSA-N
MW1426.27 g/mol
LogP17.25
Rot. Bonds23

About O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139934092) has the molecular formula C78H65ClN6O7S6 and a molecular weight of 1426.27 g/mol. Its IUPAC name is O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

Compound NameO-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
PubChem CID139934092
Molecular FormulaC78H65ClN6O7S6
Molecular Weight1426.27 g/mol
Exact Mass1424.29
IUPAC NameO-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
SMILESCC(C)(C)OC(=O)NCCSCc1c(C2=C(C(=S)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4nc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)sc4Cl)[C@H]3SC2)sc2ccsc2c1=O
InChIInChI=1S/C78H65ClN6O7S6/c1-76(2,3)91-75(89)80-45-47-94-48-59-65(86)68-60(44-46-95-68)97-67(59)58-49-96-72-63(71(88)85(72)64(58)73(93)90-66(50-28-12-4-13-29-50)51-30-14-5-15-31-51)81-70(87)62(84-92-78(55-38-22-9-23-39-55,56-40-24-10-25-41-56)57-42-26-11-27-43-57)61-69(79)98-74(82-61)83-77(52-32-16-6-17-33-52,53-34-18-7-19-35-53)54-36-20-8-21-37-54/h4-44,46,63,66,72H,45,47-49H2,1-3H3,(H,80,89)(H,81,87)(H,82,83)/t63?,72-/m1/s1
InChIKeyCDIRUZAKTVGSMI-BFENGHCSSA-N
XLogP17.25
TPSA160.55 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.27
LogP ≤ 517.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate with MolForge

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Related Compounds

benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70201821
benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90852016
benzhydryl (6R,7S)-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-7-[[(2Z)-2-[5-(trifluoromethyl)-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 87515024
(6R,7R)-7-[[(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87873561
O-benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(propanoylamino)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139763154
benzhydryl (6S,7R)-3-[2-[6-(chloromethyl)-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70186681
benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90729753
benzhydryl (6R)-7-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]ethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139763158
benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86761857
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-(6-chloro-7-oxothiopyrano[3,2-b]furan-5-yl)sulfanyl-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173278537
(4-methoxyphenyl)methyl 7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142663725

Frequently Asked Questions

What is the IUPAC name of O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
The IUPAC name of O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139934092) is O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.
What is the SMILES notation for O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
The canonical SMILES for O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is CC(C)(C)OC(=O)NCCSCc1c(C2=C(C(=S)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4nc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)sc4Cl)[C@H]3SC2)sc2ccsc2c1=O.
What is the InChIKey of O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
The InChIKey is CDIRUZAKTVGSMI-BFENGHCSSA-N. The full InChI is InChI=1S/C78H65ClN6O7S6/c1-76(2,3)91-75(89)80-45-47-94-48-59-65(86)68-60(44-46-95-68)97-67(59)58-49-96-72-63(71(88)85(72)64(58)73(93)90-66(50-28-12-4-13-29-50)51-30-14-5-15-31-51)81-70(87)62(84-92-78(55-38-22-9-23-39-55,56-40-24-10-25-41-56)57-42-26-11-27-43-57)61-69(79)98-74(82-61)83-77(52-32-16-6-17-33-52,53-34-18-7-19-35-53)54-36-20-8-21-37-54/h4-44,46,63,66,72H,45,47-49H2,1-3H3,(H,80,89)(H,81,87)(H,82,83)/t63?,72-/m1/s1.
What are the key properties of O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 1426.27 g/mol, XLogP of 17.25, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzhydryl (6R)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139934092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).