(2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium

C30H39BrN4O9S2 — CID 6917705

About (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium

(2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium (PubChem CID 6917705) has the molecular formula C30H39BrN4O9S2 and a molecular weight of 743.70 g/mol. Its IUPAC name is (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium
• PubChem CID: 6917705
• Molecular Formula: C30H39BrN4O9S2
• Molecular Weight: 743.70 g/mol
• Exact Mass: 742.13
• IUPAC Name: (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium
• SMILES: CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C.CC1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)[O-]
• InChI: InChI=1S/C22H29N3O6S.C8H10BrNO3S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12;1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26);3-4,6H,1-2H3,(H,12,13)/t13-,14+,15-,18+;3-,4+,6-/m01/s1
• InChIKey: NSZOIZOWOWUYKG-VKICDOHCSA-N
• XLogP: 0.17
• TPSA: 190.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.70
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium?

The IUPAC name of (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium (CID 6917705) is (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium.

What is the SMILES notation for (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium?

The canonical SMILES for (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@H]2SC1(C)C.CC1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)[O-].

What is the InChIKey of (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium?

The InChIKey is NSZOIZOWOWUYKG-VKICDOHCSA-N. The full InChI is InChI=1S/C22H29N3O6S.C8H10BrNO3S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12;1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26);3-4,6H,1-2H3,(H,12,13)/t13-,14+,15-,18+;3-,4+,6-/m01/s1.

What are the key properties of (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium?

(2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium has a molecular weight of 743.70 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;[(1S)-2-[[(2S,5R,6R)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]azanium is sourced from PubChem (CID 6917705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).