(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C69H59N9O11S3 — CID 139680374

IUPAC(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3ccncc3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCc4nnc(-c5cc(OCc6ccc(OC)cc6)c(OCc6ccc(OC)cc6)cn5)o4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C69H59N9O11S3/c1-82-51-25-19-44(20-26-51)37-85-57-35-55(71-36-58(57)86-38-45-21-27-52(83-2)28-22-45)64-76-75-59(89-64)40-88-77-60(56-43-92-68(72-56)74-69(48-13-7-4-8-14-48,49-15-9-5-10-16-49)50-17-11-6-12-18-50)63(79)73-61-65(80)78-62(67(81)87-39-46-23-29-53(84-3)30-24-46)47(42-91-66(61)78)41-90-54-31-33-70-34-32-54/h4-36,43,61,66H,37-42H2,1-3H3,(H,72,74)(H,73,79)/b77-60-/t61-,66-/m1/s1
InChIKeyCBXOAMDTXREYEW-CMDCMBSJSA-N
MW1286.48 g/mol
LogP11.68
Rot. Bonds27

About (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139680374) has the molecular formula C69H59N9O11S3 and a molecular weight of 1286.48 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-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-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID139680374
Molecular FormulaC69H59N9O11S3
Molecular Weight1286.48 g/mol
Exact Mass1285.35
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3ccncc3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCc4nnc(-c5cc(OCc6ccc(OC)cc6)c(OCc6ccc(OC)cc6)cn5)o4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
InChIInChI=1S/C69H59N9O11S3/c1-82-51-25-19-44(20-26-51)37-85-57-35-55(71-36-58(57)86-38-45-21-27-52(83-2)28-22-45)64-76-75-59(89-64)40-88-77-60(56-43-92-68(72-56)74-69(48-13-7-4-8-14-48,49-15-9-5-10-16-49)50-17-11-6-12-18-50)63(79)73-61-65(80)78-62(67(81)87-39-46-23-29-53(84-3)30-24-46)47(42-91-66(61)78)41-90-54-31-33-70-34-32-54/h4-36,43,61,66H,37-42H2,1-3H3,(H,72,74)(H,73,79)/b77-60-/t61-,66-/m1/s1
InChIKeyCBXOAMDTXREYEW-CMDCMBSJSA-N
XLogP11.68
TPSA233.07 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.48
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'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-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-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-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139680374) is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-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-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-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-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3ccncc3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCc4nnc(-c5cc(OCc6ccc(OC)cc6)c(OCc6ccc(OC)cc6)cn5)o4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CBXOAMDTXREYEW-CMDCMBSJSA-N. The full InChI is InChI=1S/C69H59N9O11S3/c1-82-51-25-19-44(20-26-51)37-85-57-35-55(71-36-58(57)86-38-45-21-27-52(83-2)28-22-45)64-76-75-59(89-64)40-88-77-60(56-43-92-68(72-56)74-69(48-13-7-4-8-14-48,49-15-9-5-10-16-49)50-17-11-6-12-18-50)63(79)73-61-65(80)78-62(67(81)87-39-46-23-29-53(84-3)30-24-46)47(42-91-66(61)78)41-90-54-31-33-70-34-32-54/h4-36,43,61,66H,37-42H2,1-3H3,(H,72,74)(H,73,79)/b77-60-/t61-,66-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1286.48 g/mol, XLogP of 11.68, 27 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139680374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).