1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C59H55N5O8S2 — CID 54383093

About 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54383093) has the molecular formula C59H55N5O8S2 and a molecular weight of 1026.25 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54383093
• Molecular Formula: C59H55N5O8S2
• Molecular Weight: 1026.25 g/mol
• Exact Mass: 1025.35
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1
• InChI: InChI=1S/C59H55N5O8S2/c1-39(71-55(68)57(2,3)4)70-54(67)50-40(36-69-5)37-73-53-49(52(66)64(50)53)61-51(65)48(63-72-59(44-30-18-9-19-31-44,45-32-20-10-21-33-45)46-34-22-11-23-35-46)47-38-74-56(60-47)62-58(41-24-12-6-13-25-41,42-26-14-7-15-27-42)43-28-16-8-17-29-43/h6-35,38-39,49,53H,36-37H2,1-5H3,(H,60,62)(H,61,65)/t39?,49?,53-/m0/s1
• InChIKey: VBIFMEKPMAYMMJ-VYARDGRTSA-N
• XLogP: 10.04
• TPSA: 157.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.25
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54383093) is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1.

What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VBIFMEKPMAYMMJ-VYARDGRTSA-N. The full InChI is InChI=1S/C59H55N5O8S2/c1-39(71-55(68)57(2,3)4)70-54(67)50-40(36-69-5)37-73-53-49(52(66)64(50)53)61-51(65)48(63-72-59(44-30-18-9-19-31-44,45-32-20-10-21-33-45)46-34-22-11-23-35-46)47-38-74-56(60-47)62-58(41-24-12-6-13-25-41,42-26-14-7-15-27-42)43-28-16-8-17-29-43/h6-35,38-39,49,53H,36-37H2,1-5H3,(H,60,62)(H,61,65)/t39?,49?,53-/m0/s1.

What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1026.25 g/mol, XLogP of 10.04, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-3-(methoxymethyl)-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54383093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).