[5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

C29H33ClN4O13S2 — CID 70508368

About [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

[5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (PubChem CID 70508368) has the molecular formula C29H33ClN4O13S2 and a molecular weight of 745.18 g/mol. Its IUPAC name is [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
• PubChem CID: 70508368
• Molecular Formula: C29H33ClN4O13S2
• Molecular Weight: 745.18 g/mol
• Exact Mass: 744.12
• IUPAC Name: [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
• SMILES: CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)OCc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.Cl
• InChI: InChI=1S/C29H32N4O13S2.ClH/c1-28(2)20(33-23(37)19(24(33)47-28)31-22(36)18(30)12-5-7-13(34)8-6-12)25(38)43-10-14-15(46-27(40)45-14)11-44-26(39)21-29(3,4)48(41,42)17-9-16(35)32(17)21;/h5-8,17-21,24,34H,9-11,30H2,1-4H3,(H,31,36);1H/t17-,18?,19?,20+,21+,24-;/m1./s1
• InChIKey: STGSNMMKTYYYDT-RJRJMGSCSA-N
• XLogP: -0.17
• TPSA: 246.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.18
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

The IUPAC name of [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (CID 70508368) is [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.

What is the SMILES notation for [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

The canonical SMILES for [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)OCc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.Cl.

What is the InChIKey of [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

The InChIKey is STGSNMMKTYYYDT-RJRJMGSCSA-N. The full InChI is InChI=1S/C29H32N4O13S2.ClH/c1-28(2)20(33-23(37)19(24(33)47-28)31-22(36)18(30)12-5-7-13(34)8-6-12)25(38)43-10-14-15(46-27(40)45-14)11-44-26(39)21-29(3,4)48(41,42)17-9-16(35)32(17)21;/h5-8,17-21,24,34H,9-11,30H2,1-4H3,(H,31,36);1H/t17-,18?,19?,20+,21+,24-;/m1./s1.

What are the key properties of [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

[5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride has a molecular weight of 745.18 g/mol, XLogP of -0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl (2S,5R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 70508368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).