benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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

C37H36N6O7S3 — CID 56981631

IUPACbenzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3ccncc3)CS[C@@H]12)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C37H36N6O7S3/c1-37(2,3)50-36(47)41-35-39-26(21-53-35)27(42-48-4)31(44)40-28-32(45)43-29(24(20-52-33(28)43)19-51-25-15-17-38-18-16-25)34(46)49-30(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,21,28,30,33H,19-20H2,1-4H3,(H,40,44)(H,39,41,47)/t28-,33+/m1/s1
InChIKeyUXTZTFMDEXTTKJ-YDYNHKSESA-N
MW772.93 g/mol
LogP6.01
Rot. Bonds12

About benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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

benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 56981631) has the molecular formula C37H36N6O7S3 and a molecular weight of 772.93 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 Namebenzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 CID56981631
Molecular FormulaC37H36N6O7S3
Molecular Weight772.93 g/mol
Exact Mass772.18
IUPAC Namebenzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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
SMILESCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3ccncc3)CS[C@@H]12)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C37H36N6O7S3/c1-37(2,3)50-36(47)41-35-39-26(21-53-35)27(42-48-4)31(44)40-28-32(45)43-29(24(20-52-33(28)43)19-51-25-15-17-38-18-16-25)34(46)49-30(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,21,28,30,33H,19-20H2,1-4H3,(H,40,44)(H,39,41,47)/t28-,33+/m1/s1
InChIKeyUXTZTFMDEXTTKJ-YDYNHKSESA-N
XLogP6.01
TPSA161.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 56981631) is benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3ccncc3)CS[C@@H]12)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 UXTZTFMDEXTTKJ-YDYNHKSESA-N. The full InChI is InChI=1S/C37H36N6O7S3/c1-37(2,3)50-36(47)41-35-39-26(21-53-35)27(42-48-4)31(44)40-28-32(45)43-29(24(20-52-33(28)43)19-51-25-15-17-38-18-16-25)34(46)49-30(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,21,28,30,33H,19-20H2,1-4H3,(H,40,44)(H,39,41,47)/t28-,33+/m1/s1.
What are the key properties of benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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?
benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 772.93 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-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 56981631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).