benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C35H34N8O7S3 — CID 139756686

About benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 139756686) has the molecular formula C35H34N8O7S3 and a molecular weight of 774.91 g/mol. Its IUPAC name is benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 139756686
• Molecular Formula: C35H34N8O7S3
• Molecular Weight: 774.91 g/mol
• Exact Mass: 774.17
• IUPAC Name: benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(Sc3nccc(N)n3)=CS[C@H]12)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C35H34N8O7S3/c1-35(2,3)50-34(47)41-33-38-21(17-52-33)24(42-48-4)28(44)40-25-29(45)43-26(22(18-51-30(25)43)53-32-37-16-15-23(36)39-32)31(46)49-27(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,25-27,30H,1-4H3,(H,40,44)(H2,36,37,39)(H,38,41,47)/b42-24-/t25?,26?,30-/m1/s1
• InChIKey: GAOMIDPGFIURMM-DASDAIQQSA-N
• XLogP: 4.95
• TPSA: 200.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.91
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 139756686) is benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(Sc3nccc(N)n3)=CS[C@H]12)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is GAOMIDPGFIURMM-DASDAIQQSA-N. The full InChI is InChI=1S/C35H34N8O7S3/c1-35(2,3)50-34(47)41-33-38-21(17-52-33)24(42-48-4)28(44)40-25-29(45)43-26(22(18-51-30(25)43)53-32-37-16-15-23(36)39-32)31(46)49-27(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,25-27,30H,1-4H3,(H,40,44)(H2,36,37,39)(H,38,41,47)/b42-24-/t25?,26?,30-/m1/s1.

What are the key properties of benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 774.91 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-7-[[(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 139756686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).