ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid

C32H49N5O7S — CID 173093856

About ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid

ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid (PubChem CID 173093856) has the molecular formula C32H49N5O7S and a molecular weight of 647.84 g/mol. Its IUPAC name is ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
• PubChem CID: 173093856
• Molecular Formula: C32H49N5O7S
• Molecular Weight: 647.84 g/mol
• Exact Mass: 647.34
• IUPAC Name: ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2ccccc2C(N)=NO)C(=O)O)c(C(C)C)c1.CCOC(=O)N1CCNCC1
• InChI: InChI=1S/C25H35N3O5S.C7H14N2O2/c1-14(2)18-11-20(15(3)4)23(21(12-18)16(5)6)34(32,33)28-22(25(29)30)13-17-9-7-8-10-19(17)24(26)27-31;1-2-11-7(10)9-5-3-8-4-6-9/h7-12,14-16,22,28,31H,13H2,1-6H3,(H2,26,27)(H,29,30);8H,2-6H2,1H3
• InChIKey: BNMIKTJXVUMSIL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 183.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.84
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid?

The IUPAC name of ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid (CID 173093856) is ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2ccccc2C(N)=NO)C(=O)O)c(C(C)C)c1.CCOC(=O)N1CCNCC1.

What is the InChIKey of ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid?

The InChIKey is BNMIKTJXVUMSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S.C7H14N2O2/c1-14(2)18-11-20(15(3)4)23(21(12-18)16(5)6)34(32,33)28-22(25(29)30)13-17-9-7-8-10-19(17)24(26)27-31;1-2-11-7(10)9-5-3-8-4-6-9/h7-12,14-16,22,28,31H,13H2,1-6H3,(H2,26,27)(H,29,30);8H,2-6H2,1H3.

What are the key properties of ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid?

ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 647.84 g/mol, XLogP of 4.17, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl piperazine-1-carboxylate;3-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 173093856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).