[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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C29H32N4O12S2 — CID 70491405

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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70491405) has the molecular formula C29H32N4O12S2 and a molecular weight of 692.72 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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70491405
• Molecular Formula: C29H32N4O12S2
• Molecular Weight: 692.72 g/mol
• Exact Mass: 692.15
• 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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
• InChI: InChI=1S/C29H32N4O12S2/c1-28(2)20(33-23(36)19(24(33)46-28)31-22(35)18(30)13-8-6-5-7-9-13)25(37)42-11-14-15(45-27(39)44-14)12-43-26(38)21-29(3,4)47(40,41)17-10-16(34)32(17)21/h5-9,17-21,24H,10-12,30H2,1-4H3,(H,31,35)/t17-,18?,19?,20+,21+,24-/m1/s1
• InChIKey: WXFJOGRFDHTDEU-ZHHSMQGQSA-N
• XLogP: -0.30
• TPSA: 225.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.72
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70491405) 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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.

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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is WXFJOGRFDHTDEU-ZHHSMQGQSA-N. The full InChI is InChI=1S/C29H32N4O12S2/c1-28(2)20(33-23(36)19(24(33)46-28)31-22(35)18(30)13-8-6-5-7-9-13)25(37)42-11-14-15(45-27(39)44-14)12-43-26(38)21-29(3,4)47(40,41)17-10-16(34)32(17)21/h5-9,17-21,24H,10-12,30H2,1-4H3,(H,31,35)/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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

[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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 692.72 g/mol, XLogP of -0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 14 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-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70491405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).