[(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

About [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 102006115) has the molecular formula C24H26BrN3O6S2 and a molecular weight of 596.53 g/mol. Its IUPAC name is [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name	[(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID	102006115
Molecular Formula	C24H26BrN3O6S2
Molecular Weight	596.53 g/mol
Exact Mass	595.04
IUPAC Name	[(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	CN(COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C)S(=O)(=O)c1ccc(Br)cc1
InChI	InChI=1S/C24H26BrN3O6S2/c1-24(2)20(23(31)34-14-27(3)36(32,33)17-11-9-16(25)10-12-17)28-21(30)19(22(28)35-24)26-18(29)13-15-7-5-4-6-8-15/h4-12,19-20,22H,13-14H2,1-3H3,(H,26,29)/t19-,20+,22-/m1/s1
InChIKey	NYVCXBSJSOXKPF-RZUBCFFCSA-N
XLogP	2.36
TPSA	113.09 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.53
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 102006115) is [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CN(COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is NYVCXBSJSOXKPF-RZUBCFFCSA-N. The full InChI is InChI=1S/C24H26BrN3O6S2/c1-24(2)20(23(31)34-14-27(3)36(32,33)17-11-9-16(25)10-12-17)28-21(30)19(22(28)35-24)26-18(29)13-15-7-5-4-6-8-15/h4-12,19-20,22H,13-14H2,1-3H3,(H,26,29)/t19-,20+,22-/m1/s1.

What are the key properties of [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

[(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 596.53 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-bromophenyl)sulfonyl-methylamino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 102006115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).