[3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium

C22H30N3O8S2+ — CID 170455955

About [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium (PubChem CID 170455955) has the molecular formula C22H30N3O8S2+ and a molecular weight of 528.63 g/mol. Its IUPAC name is [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium
• PubChem CID: 170455955
• Molecular Formula: C22H30N3O8S2+
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.15
• IUPAC Name: [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)OC(CC(=O)O)C[N+](C)(C)C)c3ccsc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C22H29N3O8S2/c1-22(2)16(20(30)31)24-18(29)15(19(24)35-22)23-17(28)14(11-6-7-34-10-11)21(32)33-12(8-13(26)27)9-25(3,4)5/h6-7,10,12,14-16,19H,8-9H2,1-5H3,(H2-,23,26,27,28,30,31)/p+1/t12?,14-,15-,16+,19-/m1/s1
• InChIKey: VQEXAGFWDFCRFY-VCWKLHOCSA-O
• XLogP: 0.56
• TPSA: 150.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium?

The IUPAC name of [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium (CID 170455955) is [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium.

What is the SMILES notation for [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium?

The canonical SMILES for [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)OC(CC(=O)O)C[N+](C)(C)C)c3ccsc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium?

The InChIKey is VQEXAGFWDFCRFY-VCWKLHOCSA-O. The full InChI is InChI=1S/C22H29N3O8S2/c1-22(2)16(20(30)31)24-18(29)15(19(24)35-22)23-17(28)14(11-6-7-34-10-11)21(32)33-12(8-13(26)27)9-25(3,4)5/h6-7,10,12,14-16,19H,8-9H2,1-5H3,(H2-,23,26,27,28,30,31)/p+1/t12?,14-,15-,16+,19-/m1/s1.

What are the key properties of [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium?

[3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium has a molecular weight of 528.63 g/mol, XLogP of 0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[(2R)-3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-thiophen-3-ylpropanoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 170455955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).