(6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H23BrN4O5S — CID 173248649

About (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173248649) has the molecular formula C17H23BrN4O5S and a molecular weight of 475.37 g/mol. Its IUPAC name is (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173248649
• Molecular Formula: C17H23BrN4O5S
• Molecular Weight: 475.37 g/mol
• Exact Mass: 474.06
• IUPAC Name: (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[C@@H](Br)C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=CC[N+](C)(C)CC(N)=O)CS[C@H]12
• InChI: InChI=1S/C17H23BrN4O5S/c1-9(18)14(24)20-12-15(25)21-13(17(26)27)10(8-28-16(12)21)5-4-6-22(2,3)7-11(19)23/h4-5,9,12,16H,6-8H2,1-3H3,(H3-,19,20,23,24,26,27)/t9-,12-,16-/m1/s1
• InChIKey: VBKJDPDTCHHBMS-VYROHLMNSA-N
• XLogP: -1.71
• TPSA: 132.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173248649) is (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H](Br)C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=CC[N+](C)(C)CC(N)=O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VBKJDPDTCHHBMS-VYROHLMNSA-N. The full InChI is InChI=1S/C17H23BrN4O5S/c1-9(18)14(24)20-12-15(25)21-13(17(26)27)10(8-28-16(12)21)5-4-6-22(2,3)7-11(19)23/h4-5,9,12,16H,6-8H2,1-3H3,(H3-,19,20,23,24,26,27)/t9-,12-,16-/m1/s1.

What are the key properties of (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 475.37 g/mol, XLogP of -1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[3-[(2-amino-2-oxoethyl)-dimethylazaniumyl]prop-1-enyl]-7-[[(2R)-2-bromopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173248649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).