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

C28H34Cl2N4O10S2 — CID 70501808

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

[(3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (PubChem CID 70501808) has the molecular formula C28H34Cl2N4O10S2 and a molecular weight of 721.64 g/mol. Its IUPAC name is [(3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
• PubChem CID: 70501808
• Molecular Formula: C28H34Cl2N4O10S2
• Molecular Weight: 721.64 g/mol
• Exact Mass: 720.11
• IUPAC Name: [(3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
• SMILES: CC1(C)S[C@@H]2C(N3C(=O)C(c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)OCOC(=O)C1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)CCl.Cl
• InChI: InChI=1S/C28H33ClN4O10S2.ClH/c1-26(2)19(24(38)42-12-43-25(39)20-28(5,11-29)45(40,41)16-10-15(35)31(16)20)32-22(37)18(23(32)44-26)33-21(36)17(30-27(33,3)4)13-6-8-14(34)9-7-13;/h6-9,16-20,23,30,34H,10-12H2,1-5H3;1H/t16-,17?,18?,19+,20?,23-,28+;/m1./s1
• InChIKey: YQRHJORFMQRELB-JJMDQNRMSA-N
• XLogP: 0.85
• TPSA: 179.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.64
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (CID 70501808) is [(3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.

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

The canonical SMILES for [(3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is CC1(C)S[C@@H]2C(N3C(=O)C(c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)OCOC(=O)C1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)CCl.Cl.

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

The InChIKey is YQRHJORFMQRELB-JJMDQNRMSA-N. The full InChI is InChI=1S/C28H33ClN4O10S2.ClH/c1-26(2)19(24(38)42-12-43-25(39)20-28(5,11-29)45(40,41)16-10-15(35)31(16)20)32-22(37)18(23(32)44-26)33-21(36)17(30-27(33,3)4)13-6-8-14(34)9-7-13;/h6-9,16-20,23,30,34H,10-12H2,1-5H3;1H/t16-,17?,18?,19+,20?,23-,28+;/m1./s1.

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

[(3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride has a molecular weight of 721.64 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3-(chloromethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R)-6-[4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 70501808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).