[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate

C34H35N5O8S3 — CID 131713549

About [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate

[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 131713549) has the molecular formula C34H35N5O8S3 and a molecular weight of 737.88 g/mol. Its IUPAC name is [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 131713549
• Molecular Formula: C34H35N5O8S3
• Molecular Weight: 737.88 g/mol
• Exact Mass: 737.16
• IUPAC Name: [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC1=C(C(=S)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C34H35N5O8S3/c1-19-16-49-30-25(29(42)39(30)26(19)31(48)44-18-45-32(43)34(2,3)4)37-28(41)24(22-17-50-33(35)36-22)38-46-15-23(40)47-27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,25,27,30H,15-16,18H2,1-4H3,(H2,35,36)(H,37,41)/t25?,30-/m1/s1
• InChIKey: SSBBQHKPJVEFRE-BRUPJXTFSA-N
• XLogP: 4.34
• TPSA: 171.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.88
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate (CID 131713549) is [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate is CC1=C(C(=S)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is SSBBQHKPJVEFRE-BRUPJXTFSA-N. The full InChI is InChI=1S/C34H35N5O8S3/c1-19-16-49-30-25(29(42)39(30)26(19)31(48)44-18-45-32(43)34(2,3)4)37-28(41)24(22-17-50-33(35)36-22)38-46-15-23(40)47-27(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,25,27,30H,15-16,18H2,1-4H3,(H2,35,36)(H,37,41)/t25?,30-/m1/s1.

What are the key properties of [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate?

[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 737.88 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-benzhydryloxy-2-oxoethoxy)iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 131713549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).