N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid

C25H29BrF3N5O7S — CID 159814552

IUPACN'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)N3CCC(O)CC3)c(Br)c2)cc1
InChIInChI=1S/C23H28BrN5O5S.C2HF3O2/c1-14(27-21(31)13-22(32)28-17-5-2-15(3-6-17)23(25)26)16-4-7-20(19(24)12-16)35(33,34)29-10-8-18(30)9-11-29;3-2(4,5)1(6)7/h2-7,12,14,18,30H,8-11,13H2,1H3,(H3,25,26)(H,27,31)(H,28,32);(H,6,7)
InChIKeyKISQRSPCNAHBDG-UHFFFAOYSA-N
MW680.50 g/mol
LogP2.72
Rot. Bonds8

About N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid

N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid (PubChem CID 159814552) has the molecular formula C25H29BrF3N5O7S and a molecular weight of 680.50 g/mol. Its IUPAC name is N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid
PubChem CID159814552
Molecular FormulaC25H29BrF3N5O7S
Molecular Weight680.50 g/mol
Exact Mass679.09
IUPAC NameN'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)N3CCC(O)CC3)c(Br)c2)cc1
InChIInChI=1S/C23H28BrN5O5S.C2HF3O2/c1-14(27-21(31)13-22(32)28-17-5-2-15(3-6-17)23(25)26)16-4-7-20(19(24)12-16)35(33,34)29-10-8-18(30)9-11-29;3-2(4,5)1(6)7/h2-7,12,14,18,30H,8-11,13H2,1H3,(H3,25,26)(H,27,31)(H,28,32);(H,6,7)
InChIKeyKISQRSPCNAHBDG-UHFFFAOYSA-N
XLogP2.72
TPSA202.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.50
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid (CID 159814552) is N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)N3CCC(O)CC3)c(Br)c2)cc1.
What is the InChIKey of N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is KISQRSPCNAHBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O5S.C2HF3O2/c1-14(27-21(31)13-22(32)28-17-5-2-15(3-6-17)23(25)26)16-4-7-20(19(24)12-16)35(33,34)29-10-8-18(30)9-11-29;3-2(4,5)1(6)7/h2-7,12,14,18,30H,8-11,13H2,1H3,(H3,25,26)(H,27,31)(H,28,32);(H,6,7).
What are the key properties of N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid?
N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 680.50 g/mol, XLogP of 2.72, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159814552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).