2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

C27H34N6O6S — CID 69469730

About 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (PubChem CID 69469730) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• PubChem CID: 69469730
• Molecular Formula: C27H34N6O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
• SMILES: [H]/N=C(\N)c1cccc(/C=C(\C)CNC(=O)c2cc(NS(=O)(=O)CC(=O)O)ccc2OC2CCN(/C(C)=N/[H])CC2)c1
• InChI: InChI=1S/C27H34N6O6S/c1-17(12-19-4-3-5-20(13-19)26(29)30)15-31-27(36)23-14-21(32-40(37,38)16-25(34)35)6-7-24(23)39-22-8-10-33(11-9-22)18(2)28/h3-7,12-14,22,28,32H,8-11,15-16H2,1-2H3,(H3,29,30)(H,31,36)(H,34,35)/b17-12+,28-18+
• InChIKey: NVRKSVLEKHUMMO-JNWAHVGKSA-N
• XLogP: 2.47
• TPSA: 198.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The IUPAC name of 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (CID 69469730) is 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

What is the SMILES notation for 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The canonical SMILES for 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(/C=C(\C)CNC(=O)c2cc(NS(=O)(=O)CC(=O)O)ccc2OC2CCN(/C(C)=N/[H])CC2)c1.

What is the InChIKey of 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

The InChIKey is NVRKSVLEKHUMMO-JNWAHVGKSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-17(12-19-4-3-5-20(13-19)26(29)30)15-31-27(36)23-14-21(32-40(37,38)16-25(34)35)6-7-24(23)39-22-8-10-33(11-9-22)18(2)28/h3-7,12-14,22,28,32H,8-11,15-16H2,1-2H3,(H3,29,30)(H,31,36)(H,34,35)/b17-12+,28-18+.

What are the key properties of 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?

2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 570.67 g/mol, XLogP of 2.47, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 69469730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).