(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

C53H53ClN7O8S2+ — CID 25148451

IUPAC(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
SMILESCOc1ccc(COC(=O)C2=C(C[n+]3ccccc3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCCCNC(=O)OC(C)(C)C)c4nc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)sc4Cl)C(=O)N23)cc1
InChIInChI=1S/C53H52ClN7O8S2/c1-52(2,3)69-51(65)55-28-17-31-68-59-42(41-45(54)71-50(57-41)58-53(37-18-9-5-10-19-37,38-20-11-6-12-21-38)39-22-13-7-14-23-39)46(62)56-43-47(63)61-44(49(64)67-33-35-24-26-40(66-4)27-25-35)36(34-70-48(43)61)32-60-29-15-8-16-30-60/h5-16,18-27,29-30,43,48H,17,28,31-34H2,1-4H3,(H2-,55,56,57,58,62,65)/p+1/b59-42-/t43-,48-/m1/s1
InChIKeyNOZRGUKVNUKSED-QSRJMCJDSA-O
MW1015.63 g/mol
LogP8.23
Rot. Bonds19

About (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

(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 (PubChem CID 25148451) has the molecular formula C53H53ClN7O8S2+ and a molecular weight of 1015.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25148451
Molecular FormulaC53H53ClN7O8S2+
Molecular Weight1015.63 g/mol
Exact Mass1014.31
IUPAC Name(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
SMILESCOc1ccc(COC(=O)C2=C(C[n+]3ccccc3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCCCNC(=O)OC(C)(C)C)c4nc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)sc4Cl)C(=O)N23)cc1
InChIInChI=1S/C53H52ClN7O8S2/c1-52(2,3)69-51(65)55-28-17-31-68-59-42(41-45(54)71-50(57-41)58-53(37-18-9-5-10-19-37,38-20-11-6-12-21-38)39-22-13-7-14-23-39)46(62)56-43-47(63)61-44(49(64)67-33-35-24-26-40(66-4)27-25-35)36(34-70-48(43)61)32-60-29-15-8-16-30-60/h5-16,18-27,29-30,43,48H,17,28,31-34H2,1-4H3,(H2-,55,56,57,58,62,65)/p+1/b59-42-/t43-,48-/m1/s1
InChIKeyNOZRGUKVNUKSED-QSRJMCJDSA-O
XLogP8.23
TPSA173.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.63
LogP ≤ 58.23
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59731577
CID 59731644
CID 59731644
(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
(4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59731739
(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[(2Z)-2-hydroxyimino-2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139674563
CID 59731568
CID 59731568
CID 59731807
CID 59731807
(6R)-7-[[(2Z)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88719460
CID 59731695
CID 59731695
(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 (6R,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139803395
(4-methoxyphenyl)methyl (7R)-7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88992131

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(COC(=O)C2=C(C[n+]3ccccc3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCCCNC(=O)OC(C)(C)C)c4nc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)sc4Cl)C(=O)N23)cc1.
What is the InChIKey of (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?
The InChIKey is NOZRGUKVNUKSED-QSRJMCJDSA-O. The full InChI is InChI=1S/C53H52ClN7O8S2/c1-52(2,3)69-51(65)55-28-17-31-68-59-42(41-45(54)71-50(57-41)58-53(37-18-9-5-10-19-37,38-20-11-6-12-21-38)39-22-13-7-14-23-39)46(62)56-43-47(63)61-44(49(64)67-33-35-24-26-40(66-4)27-25-35)36(34-70-48(43)61)32-60-29-15-8-16-30-60/h5-16,18-27,29-30,43,48H,17,28,31-34H2,1-4H3,(H2-,55,56,57,58,62,65)/p+1/b59-42-/t43-,48-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1015.63 g/mol, XLogP of 8.23, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25148451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).