N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide

C24H34F3N5O5S — CID 135718548

About N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide

N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 135718548) has the molecular formula C24H34F3N5O5S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 135718548
• Molecular Formula: C24H34F3N5O5S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.22
• IUPAC Name: N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1c(O)c(F)c(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)NS(=O)(=O)CC)c(F)c1F
• InChI: InChI=1S/C24H34F3N5O5S/c1-2-38(36,37)31-15(11-13-7-4-3-5-8-13)24(35)32-10-6-9-16(32)23(34)30-12-14-18(25)20(27)17(22(28)29)21(33)19(14)26/h13,15-16,31,33H,2-12H2,1H3,(H3,28,29)(H,30,34)
• InChIKey: QNTJIPAXGLUKKB-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 165.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide (CID 135718548) is N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1c(O)c(F)c(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)NS(=O)(=O)CC)c(F)c1F.

What is the InChIKey of N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is QNTJIPAXGLUKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N5O5S/c1-2-38(36,37)31-15(11-13-7-4-3-5-8-13)24(35)32-10-6-9-16(32)23(34)30-12-14-18(25)20(27)17(22(28)29)21(33)19(14)26/h13,15-16,31,33H,2-12H2,1H3,(H3,28,29)(H,30,34).

What are the key properties of N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?

N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 1.98, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135718548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).