(4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C55H60N8O8S — CID 136955217

IUPAC(4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C/N=C/C(NC(=O)NCCNC(=O)OC(C)(C)C)=C(/NC(c3ccccc3)(c3ccccc3)c3ccccc3)N(C)C)CS[C@@H]3[C@H](/N=C/c4ccccc4O)C(=O)N23)cc1
InChIInChI=1S/C55H60N8O8S/c1-54(2,3)71-53(68)58-31-30-57-52(67)60-44(48(62(4)5)61-55(40-19-10-7-11-20-40,41-21-12-8-13-22-41)42-23-14-9-15-24-42)34-56-32-39-36-72-50-46(59-33-38-18-16-17-25-45(38)64)49(65)63(50)47(39)51(66)70-35-37-26-28-43(69-6)29-27-37/h7-29,33-34,46,50,61,64H,30-32,35-36H2,1-6H3,(H,58,68)(H2,57,60,67)/b48-44+,56-34+,59-33+/t46-,50-/m1/s1
InChIKeySUCXOCJMAJYHHP-DYMXUUBYSA-N
MW993.20 g/mol
LogP7.31
Rot. Bonds19

About (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 136955217) has the molecular formula C55H60N8O8S and a molecular weight of 993.20 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID136955217
Molecular FormulaC55H60N8O8S
Molecular Weight993.20 g/mol
Exact Mass992.43
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C/N=C/C(NC(=O)NCCNC(=O)OC(C)(C)C)=C(/NC(c3ccccc3)(c3ccccc3)c3ccccc3)N(C)C)CS[C@@H]3[C@H](/N=C/c4ccccc4O)C(=O)N23)cc1
InChIInChI=1S/C55H60N8O8S/c1-54(2,3)71-53(68)58-31-30-57-52(67)60-44(48(62(4)5)61-55(40-19-10-7-11-20-40,41-21-12-8-13-22-41)42-23-14-9-15-24-42)34-56-32-39-36-72-50-46(59-33-38-18-16-17-25-45(38)64)49(65)63(50)47(39)51(66)70-35-37-26-28-43(69-6)29-27-37/h7-29,33-34,46,50,61,64H,30-32,35-36H2,1-6H3,(H,58,68)(H2,57,60,67)/b48-44+,56-34+,59-33+/t46-,50-/m1/s1
InChIKeySUCXOCJMAJYHHP-DYMXUUBYSA-N
XLogP7.31
TPSA195.52 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.20
LogP ≤ 57.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70294955
N-[2-[[5-amino-2-[[(6R,7R)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid;tert-butyl 2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylsulfonyloxy-2-oxoethylidene]amino]oxy-2-methylpropanoate;N-[2-[[2-[[(6R,7R)-7-[(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-5-(tritylamino)pyrazol-2-ium-4-yl]carbamoylamino]ethyl]-methylboronamidic acid
CID 172918175
(4-methoxyphenyl)methyl (6S)-3-(chloromethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67918108
(4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70578525
(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25148451
(4-methoxyphenyl)methyl (6R,7R)-7-amino-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15018330
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139680341
(4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11125169
(4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142663722
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl (6R,7R)-3-[[benzoyl-[tert-butyl(dimethyl)silyl]oxyamino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11991524
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 136955217) is (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C/N=C/C(NC(=O)NCCNC(=O)OC(C)(C)C)=C(/NC(c3ccccc3)(c3ccccc3)c3ccccc3)N(C)C)CS[C@@H]3[C@H](/N=C/c4ccccc4O)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SUCXOCJMAJYHHP-DYMXUUBYSA-N. The full InChI is InChI=1S/C55H60N8O8S/c1-54(2,3)71-53(68)58-31-30-57-52(67)60-44(48(62(4)5)61-55(40-19-10-7-11-20-40,41-21-12-8-13-22-41)42-23-14-9-15-24-42)34-56-32-39-36-72-50-46(59-33-38-18-16-17-25-45(38)64)49(65)63(50)47(39)51(66)70-35-37-26-28-43(69-6)29-27-37/h7-29,33-34,46,50,61,64H,30-32,35-36H2,1-6H3,(H,58,68)(H2,57,60,67)/b48-44+,56-34+,59-33+/t46-,50-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 993.20 g/mol, XLogP of 7.31, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-3-[[[(E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]-3-(tritylamino)prop-2-enylidene]amino]methyl]-7-[(2-hydroxyphenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 136955217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).