benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C54H50N6O6S4 — CID 173366592

About benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173366592) has the molecular formula C54H50N6O6S4 and a molecular weight of 1007.30 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173366592
• Molecular Formula: C54H50N6O6S4
• Molecular Weight: 1007.30 g/mol
• Exact Mass: 1006.27
• IUPAC Name: benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: Cc1nnc(SCC2(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@@H]3C(NC(=O)C(=CC(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N3C2)s1
• InChI: InChI=1S/C54H50N6O6S4/c1-35-58-59-51(70-35)69-34-53(49(64)65-45(36-20-10-5-11-21-36)37-22-12-6-13-23-37)32-60-47(63)44(48(60)68-33-53)56-46(62)41(30-43(61)66-52(2,3)4)42-31-67-50(55-42)57-54(38-24-14-7-15-25-38,39-26-16-8-17-27-39)40-28-18-9-19-29-40/h5-31,44-45,48H,32-34H2,1-4H3,(H,55,57)(H,56,62)/t44?,48-,53?/m1/s1
• InChIKey: KOFLGAXRDFNDRY-UXZHYMOCSA-N
• XLogP: 9.94
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.30
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173366592) is benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is Cc1nnc(SCC2(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@@H]3C(NC(=O)C(=CC(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N3C2)s1.

What is the InChIKey of benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is KOFLGAXRDFNDRY-UXZHYMOCSA-N. The full InChI is InChI=1S/C54H50N6O6S4/c1-35-58-59-51(70-35)69-34-53(49(64)65-45(36-20-10-5-11-21-36)37-22-12-6-13-23-37)32-60-47(63)44(48(60)68-33-53)56-46(62)41(30-43(61)66-52(2,3)4)42-31-67-50(55-42)57-54(38-24-14-7-15-25-38,39-26-16-8-17-27-39)40-28-18-9-19-29-40/h5-31,44-45,48H,32-34H2,1-4H3,(H,55,57)(H,56,62)/t44?,48-,53?/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 1007.30 g/mol, XLogP of 9.94, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173366592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).