3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C21H22F3N5O6S — CID 18794161

IUPAC3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NCC(NS(=O)(=O)c2ccccc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C21H22F3N5O6S/c22-21(23,24)14-3-1-2-4-16(14)36(34,35)29-15(20(32)33)11-28-17(30)9-10-27-19(31)13-7-5-12(6-8-13)18(25)26/h1-8,15,29H,9-11H2,(H3,25,26)(H,27,31)(H,28,30)(H,32,33)
InChIKeyMOPNRCHDLGJZJV-UHFFFAOYSA-N
MW529.50 g/mol
LogP0.66
Rot. Bonds11

About 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 18794161) has the molecular formula C21H22F3N5O6S and a molecular weight of 529.50 g/mol. Its IUPAC name is 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID18794161
Molecular FormulaC21H22F3N5O6S
Molecular Weight529.50 g/mol
Exact Mass529.12
IUPAC Name3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NCC(NS(=O)(=O)c2ccccc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C21H22F3N5O6S/c22-21(23,24)14-3-1-2-4-16(14)36(34,35)29-15(20(32)33)11-28-17(30)9-10-27-19(31)13-7-5-12(6-8-13)18(25)26/h1-8,15,29H,9-11H2,(H3,25,26)(H,27,31)(H,28,30)(H,32,33)
InChIKeyMOPNRCHDLGJZJV-UHFFFAOYSA-N
XLogP0.66
TPSA191.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 18794161) is 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NCC(NS(=O)(=O)c2ccccc2C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is MOPNRCHDLGJZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O6S/c22-21(23,24)14-3-1-2-4-16(14)36(34,35)29-15(20(32)33)11-28-17(30)9-10-27-19(31)13-7-5-12(6-8-13)18(25)26/h1-8,15,29H,9-11H2,(H3,25,26)(H,27,31)(H,28,30)(H,32,33).
What are the key properties of 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 529.50 g/mol, XLogP of 0.66, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 18794161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).