[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

C29H37ClN4O11S2 — CID 13491452

About [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (PubChem CID 13491452) has the molecular formula C29H37ClN4O11S2 and a molecular weight of 717.22 g/mol. Its IUPAC name is [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
• PubChem CID: 13491452
• Molecular Formula: C29H37ClN4O11S2
• Molecular Weight: 717.22 g/mol
• Exact Mass: 716.16
• IUPAC Name: [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
• SMILES: CC(C)C(=O)Oc1ccc(C(N)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)OCOC(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)cc1.Cl
• InChI: InChI=1S/C29H36N4O11S2.ClH/c1-13(2)25(37)44-15-9-7-14(8-10-15)18(30)22(35)31-19-23(36)33-20(28(3,4)45-24(19)33)26(38)42-12-43-27(39)21-29(5,6)46(40,41)17-11-16(34)32(17)21;/h7-10,13,17-21,24H,11-12,30H2,1-6H3,(H,31,35);1H/t17-,18?,19-,20+,21+,24-;/m1./s1
• InChIKey: AXMHHVMPPPSEFG-UMYQFFJPSA-N
• XLogP: 0.39
• TPSA: 208.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.22
LogP ≤ 5	0.39
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

The IUPAC name of [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (CID 13491452) is [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.

What is the SMILES notation for [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

The canonical SMILES for [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is CC(C)C(=O)Oc1ccc(C(N)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)OCOC(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)cc1.Cl.

What is the InChIKey of [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

The InChIKey is AXMHHVMPPPSEFG-UMYQFFJPSA-N. The full InChI is InChI=1S/C29H36N4O11S2.ClH/c1-13(2)25(37)44-15-9-7-14(8-10-15)18(30)22(35)31-19-23(36)33-20(28(3,4)45-24(19)33)26(38)42-12-43-27(39)21-29(5,6)46(40,41)17-11-16(34)32(17)21;/h7-10,13,17-21,24H,11-12,30H2,1-6H3,(H,31,35);1H/t17-,18?,19-,20+,21+,24-;/m1./s1.

What are the key properties of [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?

[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride has a molecular weight of 717.22 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[[2-amino-2-[4-(2-methylpropanoyloxy)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 13491452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).