2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate

C47H48N6O8S4 — CID 154413748

About 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate (PubChem CID 154413748) has the molecular formula C47H48N6O8S4 and a molecular weight of 953.20 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate
• PubChem CID: 154413748
• Molecular Formula: C47H48N6O8S4
• Molecular Weight: 953.20 g/mol
• Exact Mass: 952.24
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate
• SMILES: Cc1nnc(SCC2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)C(NC(=O)C(=CC(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3SC2)s1
• InChI: InChI=1S/C47H48N6O8S4/c1-28-51-52-44(65-28)64-25-29-24-62-40-36(39(56)53(40)37(29)41(57)59-27-60-42(58)45(2,3)4)49-38(55)33(23-35(54)61-46(5,6)7)34-26-63-43(48-34)50-47(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-23,26,36,40H,24-25,27H2,1-7H3,(H,48,50)(H,49,55)/t36?,40-/m1/s1
• InChIKey: HMSBTOGFABHQJK-CKIGWAMCSA-N
• XLogP: 7.97
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.20
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate (CID 154413748) is 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate is Cc1nnc(SCC2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)C(NC(=O)C(=CC(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@H]3SC2)s1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate?

The InChIKey is HMSBTOGFABHQJK-CKIGWAMCSA-N. The full InChI is InChI=1S/C47H48N6O8S4/c1-28-51-52-44(65-28)64-25-29-24-62-40-36(39(56)53(40)37(29)41(57)59-27-60-42(58)45(2,3)4)49-38(55)33(23-35(54)61-46(5,6)7)34-26-63-43(48-34)50-47(30-17-11-8-12-18-30,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-23,26,36,40H,24-25,27H2,1-7H3,(H,48,50)(H,49,55)/t36?,40-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate has a molecular weight of 953.20 g/mol, XLogP of 7.97, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (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]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154413748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).