(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate

C34H42F3N5O8S — CID 87847962

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H41N5O6S.C2HF3O2/c1-22(2)35-44(42,43)29-15-11-25(12-16-29)34-32(41)36(31(40)30(33)19-23-9-13-27(38)14-10-23)26-7-5-17-37(3,21-26)20-24-6-4-8-28(39)18-24;3-2(4,5)1(6)7/h4,6,8-16,18,22,26,30,35H,5,7,17,19-21,33H2,1-3H3,(H2-,34,38,39,41);(H,6,7)/t26-,30-,37?;/m0./s1
InChIKeyAHGHOQKXKHLVIJ-IHLDLLFCSA-N
MW737.80 g/mol
LogP2.82
Rot. Bonds10

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate (PubChem CID 87847962) has the molecular formula C34H42F3N5O8S and a molecular weight of 737.80 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate
PubChem CID87847962
Molecular FormulaC34H42F3N5O8S
Molecular Weight737.80 g/mol
Exact Mass737.27
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H41N5O6S.C2HF3O2/c1-22(2)35-44(42,43)29-15-11-25(12-16-29)34-32(41)36(31(40)30(33)19-23-9-13-27(38)14-10-23)26-7-5-17-37(3,21-26)20-24-6-4-8-28(39)18-24;3-2(4,5)1(6)7/h4,6,8-16,18,22,26,30,35H,5,7,17,19-21,33H2,1-3H3,(H2-,34,38,39,41);(H,6,7)/t26-,30-,37?;/m0./s1
InChIKeyAHGHOQKXKHLVIJ-IHLDLLFCSA-N
XLogP2.82
TPSA202.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.80
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate (CID 87847962) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate is CC(C)NS(=O)(=O)c1ccc(NC(=O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate?
The InChIKey is AHGHOQKXKHLVIJ-IHLDLLFCSA-N. The full InChI is InChI=1S/C32H41N5O6S.C2HF3O2/c1-22(2)35-44(42,43)29-15-11-25(12-16-29)34-32(41)36(31(40)30(33)19-23-9-13-27(38)14-10-23)26-7-5-17-37(3,21-26)20-24-6-4-8-28(39)18-24;3-2(4,5)1(6)7/h4,6,8-16,18,22,26,30,35H,5,7,17,19-21,33H2,1-3H3,(H2-,34,38,39,41);(H,6,7)/t26-,30-,37?;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate has a molecular weight of 737.80 g/mol, XLogP of 2.82, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]propanamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87847962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).