(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C74H60N8O9S4 — CID 54539594

IUPAC(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3nncs3)CS[C@@H]3[C@H](NC(=O)C(=NOC(OC(c4ccccc4)c4ccccc4)c4cc(O)c(OC(c5ccccc5)c5ccccc5)cn4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C74H60N8O9S4/c1-87-57-39-37-48(38-40-57)43-88-70(86)64-53(45-94-73-80-76-47-95-73)44-92-69-63(68(85)82(64)69)78-67(84)62(59-46-93-72(77-59)79-74(54-31-17-6-18-32-54,55-33-19-7-20-34-55)56-35-21-8-22-36-56)81-91-71(90-66(51-27-13-4-14-28-51)52-29-15-5-16-30-52)58-41-60(83)61(42-75-58)89-65(49-23-9-2-10-24-49)50-25-11-3-12-26-50/h2-42,46-47,63,65-66,69,71H,43-45H2,1H3,(H,75,83)(H,77,79)(H,78,84)/t63-,69-,71?/m1/s1
InChIKeyZCEZNNVOJDFWHX-HMHGGDTDSA-N
MW1333.61 g/mol
LogP14.09
Rot. Bonds26

About (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54539594) has the molecular formula C74H60N8O9S4 and a molecular weight of 1333.61 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54539594
Molecular FormulaC74H60N8O9S4
Molecular Weight1333.61 g/mol
Exact Mass1332.34
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3nncs3)CS[C@@H]3[C@H](NC(=O)C(=NOC(OC(c4ccccc4)c4ccccc4)c4cc(O)c(OC(c5ccccc5)c5ccccc5)cn4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C74H60N8O9S4/c1-87-57-39-37-48(38-40-57)43-88-70(86)64-53(45-94-73-80-76-47-95-73)44-92-69-63(68(85)82(64)69)78-67(84)62(59-46-93-72(77-59)79-74(54-31-17-6-18-32-54,55-33-19-7-20-34-55)56-35-21-8-22-36-56)81-91-71(90-66(51-27-13-4-14-28-51)52-29-15-5-16-30-52)58-41-60(83)61(42-75-58)89-65(49-23-9-2-10-24-49)50-25-11-3-12-26-50/h2-42,46-47,63,65-66,69,71H,43-45H2,1H3,(H,75,83)(H,77,79)(H,78,84)/t63-,69-,71?/m1/s1
InChIKeyZCEZNNVOJDFWHX-HMHGGDTDSA-N
XLogP14.09
TPSA208.81 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.61
LogP ≤ 514.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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 (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54539594) is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3nncs3)CS[C@@H]3[C@H](NC(=O)C(=NOC(OC(c4ccccc4)c4ccccc4)c4cc(O)c(OC(c5ccccc5)c5ccccc5)cn4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZCEZNNVOJDFWHX-HMHGGDTDSA-N. The full InChI is InChI=1S/C74H60N8O9S4/c1-87-57-39-37-48(38-40-57)43-88-70(86)64-53(45-94-73-80-76-47-95-73)44-92-69-63(68(85)82(64)69)78-67(84)62(59-46-93-72(77-59)79-74(54-31-17-6-18-32-54,55-33-19-7-20-34-55)56-35-21-8-22-36-56)81-91-71(90-66(51-27-13-4-14-28-51)52-29-15-5-16-30-52)58-41-60(83)61(42-75-58)89-65(49-23-9-2-10-24-49)50-25-11-3-12-26-50/h2-42,46-47,63,65-66,69,71H,43-45H2,1H3,(H,75,83)(H,77,79)(H,78,84)/t63-,69-,71?/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1333.61 g/mol, XLogP of 14.09, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[benzhydryloxy-(5-benzhydryloxy-4-hydroxy-2-pyridinyl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54539594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).