2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C50H54N8O9S3 — CID 91019560

About 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91019560) has the molecular formula C50H54N8O9S3 and a molecular weight of 1007.23 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91019560
• Molecular Formula: C50H54N8O9S3
• Molecular Weight: 1007.23 g/mol
• Exact Mass: 1006.32
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCSCc1cnccc1SC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nsc(N)n3)[C@H]2CC1
• InChI: InChI=1S/C50H54N8O9S3/c1-48(2,3)45(62)65-30-64-44(61)40-37(69-36-24-25-52-28-31(36)29-68-27-26-53-47(63)66-49(4,5)6)23-22-35-38(43(60)58(35)40)54-42(59)39(41-55-46(51)70-57-41)56-67-50(32-16-10-7-11-17-32,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-21,24-25,28,35,38H,22-23,26-27,29-30H2,1-6H3,(H,53,63)(H,54,59)(H2,51,55,57)/t35-,38+/m1/s1
• InChIKey: IIHSIKXDYBIWGS-UXMGRTHOSA-N
• XLogP: 7.57
• TPSA: 226.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.23
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91019560) is 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NCCSCc1cnccc1SC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nsc(N)n3)[C@H]2CC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IIHSIKXDYBIWGS-UXMGRTHOSA-N. The full InChI is InChI=1S/C50H54N8O9S3/c1-48(2,3)45(62)65-30-64-44(61)40-37(69-36-24-25-52-28-31(36)29-68-27-26-53-47(63)66-49(4,5)6)23-22-35-38(43(60)58(35)40)54-42(59)39(41-55-46(51)70-57-41)56-67-50(32-16-10-7-11-17-32,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-21,24-25,28,35,38H,22-23,26-27,29-30H2,1-6H3,(H,53,63)(H,54,59)(H2,51,55,57)/t35-,38+/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1007.23 g/mol, XLogP of 7.57, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91019560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).