(1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

C23H27F2N3O8S — CID 126488031

About (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

(1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (PubChem CID 126488031) has the molecular formula C23H27F2N3O8S and a molecular weight of 543.55 g/mol. Its IUPAC name is (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
• PubChem CID: 126488031
• Molecular Formula: C23H27F2N3O8S
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.15
• IUPAC Name: (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])cc(F)c2F)C2C[C@]2(C(=O)O)S1
• InChI: InChI=1S/C23H27F2N3O8S/c1-20(2,3)35-18(31)27(19(32)36-21(4,5)6)17-26-22(7,14-10-23(14,37-17)16(29)30)12-8-11(28(33)34)9-13(24)15(12)25/h8-9,14H,10H2,1-7H3,(H,29,30)/t14?,22-,23+/m1/s1
• InChIKey: CVOKSQRGRUAVLV-CSIUICTJSA-N
• XLogP: 5.21
• TPSA: 148.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?

The IUPAC name of (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (CID 126488031) is (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?

The canonical SMILES for (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])cc(F)c2F)C2C[C@]2(C(=O)O)S1.

What is the InChIKey of (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?

The InChIKey is CVOKSQRGRUAVLV-CSIUICTJSA-N. The full InChI is InChI=1S/C23H27F2N3O8S/c1-20(2,3)35-18(31)27(19(32)36-21(4,5)6)17-26-22(7,14-10-23(14,37-17)16(29)30)12-8-11(28(33)34)9-13(24)15(12)25/h8-9,14H,10H2,1-7H3,(H,29,30)/t14?,22-,23+/m1/s1.

What are the key properties of (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?

(1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid has a molecular weight of 543.55 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is sourced from PubChem (CID 126488031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).