(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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C69H65N13O11S3 — CID 139680368

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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3nnnn3CCN(C)C)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/C69H65N13O11S3/c1-80(2)33-34-81-68(76-78-79-81)96-42-47-41-94-65-60(64(84)82(65)61(47)66(85)91-39-46-25-31-53(88-5)32-26-46)72-62(83)59(55-43-95-67(71-55)73-69(48-15-9-6-10-16-48,49-17-11-7-12-18-49)50-19-13-8-14-20-50)77-92-40-58-74-75-63(93-58)54-35-56(89-37-44-21-27-51(86-3)28-22-44)57(36-70-54)90-38-45-23-29-52(87-4)30-24-45/h6-32,35-36,43,60,65H,33-34,37-42H2,1-5H3,(H,71,73)(H,72,83)/b77-59-/t60-,65-/m1/s1
InChIKeyBJNLNXRNIGQKAL-CFIXGPMBSA-N
MW1348.56 g/mol
LogP9.83
Rot. Bonds30

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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139680368) has the molecular formula C69H65N13O11S3 and a molecular weight of 1348.56 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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID139680368
Molecular FormulaC69H65N13O11S3
Molecular Weight1348.56 g/mol
Exact Mass1347.41
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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3nnnn3CCN(C)C)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/C69H65N13O11S3/c1-80(2)33-34-81-68(76-78-79-81)96-42-47-41-94-65-60(64(84)82(65)61(47)66(85)91-39-46-25-31-53(88-5)32-26-46)72-62(83)59(55-43-95-67(71-55)73-69(48-15-9-6-10-16-48,49-17-11-7-12-18-49)50-19-13-8-14-20-50)77-92-40-58-74-75-63(93-58)54-35-56(89-37-44-21-27-51(86-3)28-22-44)57(36-70-54)90-38-45-23-29-52(87-4)30-24-45/h6-32,35-36,43,60,65H,33-34,37-42H2,1-5H3,(H,71,73)(H,72,83)/b77-59-/t60-,65-/m1/s1
InChIKeyBJNLNXRNIGQKAL-CFIXGPMBSA-N
XLogP9.83
TPSA267.02 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.56
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139680368) 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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-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)-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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3nnnn3CCN(C)C)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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BJNLNXRNIGQKAL-CFIXGPMBSA-N. The full InChI is InChI=1S/C69H65N13O11S3/c1-80(2)33-34-81-68(76-78-79-81)96-42-47-41-94-65-60(64(84)82(65)61(47)66(85)91-39-46-25-31-53(88-5)32-26-46)72-62(83)59(55-43-95-67(71-55)73-69(48-15-9-6-10-16-48,49-17-11-7-12-18-49)50-19-13-8-14-20-50)77-92-40-58-74-75-63(93-58)54-35-56(89-37-44-21-27-51(86-3)28-22-44)57(36-70-54)90-38-45-23-29-52(87-4)30-24-45/h6-32,35-36,43,60,65H,33-34,37-42H2,1-5H3,(H,71,73)(H,72,83)/b77-59-/t60-,65-/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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1348.56 g/mol, XLogP of 9.83, 30 rotatable bonds, 2 hydrogen bond donors, and 25 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]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139680368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).