(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C31H34Br2F3N3O3S — CID 59792182

IUPAC(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C31H34Br2F3N3O3S/c1-30(2,3)37-18-19-10-11-26-20(12-19)6-4-9-27(26)38-29(40)17-28(21-13-23(32)16-24(33)14-21)39-43(41,42)25-8-5-7-22(15-25)31(34,35)36/h5,7-8,10-16,27-28,37,39H,4,6,9,17-18H2,1-3H3,(H,38,40)/t27-,28-/m1/s1
InChIKeyYSRGDDODMWBWNV-VSGBNLITSA-N
MW745.50 g/mol
LogP7.72
Rot. Bonds9

About (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 59792182) has the molecular formula C31H34Br2F3N3O3S and a molecular weight of 745.50 g/mol. Its IUPAC name is (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID59792182
Molecular FormulaC31H34Br2F3N3O3S
Molecular Weight745.50 g/mol
Exact Mass743.06
IUPAC Name(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C31H34Br2F3N3O3S/c1-30(2,3)37-18-19-10-11-26-20(12-19)6-4-9-27(26)38-29(40)17-28(21-13-23(32)16-24(33)14-21)39-43(41,42)25-8-5-7-22(15-25)31(34,35)36/h5,7-8,10-16,27-28,37,39H,4,6,9,17-18H2,1-3H3,(H,38,40)/t27-,28-/m1/s1
InChIKeyYSRGDDODMWBWNV-VSGBNLITSA-N
XLogP7.72
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.50
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide with MolForge

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Related Compounds

(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792149
N-[6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68930782
(3R)-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792193
3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11444842
(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 11664296
N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68931029
(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792168
N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68932209
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
(3R)-3-phenyl-N-[(1R)-6-(1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792105
(3R)-N-[(1R)-6-[3-(2,2-dimethylpropylamino)prop-1-en-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792147
(3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 11548173

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 59792182) is (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1.
What is the InChIKey of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is YSRGDDODMWBWNV-VSGBNLITSA-N. The full InChI is InChI=1S/C31H34Br2F3N3O3S/c1-30(2,3)37-18-19-10-11-26-20(12-19)6-4-9-27(26)38-29(40)17-28(21-13-23(32)16-24(33)14-21)39-43(41,42)25-8-5-7-22(15-25)31(34,35)36/h5,7-8,10-16,27-28,37,39H,4,6,9,17-18H2,1-3H3,(H,38,40)/t27-,28-/m1/s1.
What are the key properties of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 745.50 g/mol, XLogP of 7.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 59792182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).