(3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide

C33H39F3N4O4S — CID 59792172

IUPAC(3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide
SMILESCC(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](c1ccccc1)N(CC(N)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H39F3N4O4S/c1-22(2)19-38-20-23-14-15-28-25(16-23)10-6-13-29(28)39-32(42)18-30(24-8-4-3-5-9-24)40(21-31(37)41)45(43,44)27-12-7-11-26(17-27)33(34,35)36/h3-5,7-9,11-12,14-17,22,29-30,38H,6,10,13,18-21H2,1-2H3,(H2,37,41)(H,39,42)/t29-,30-/m1/s1
InChIKeyZLCVIBCJXDCLLG-LOYHVIPDSA-N
MW644.76 g/mol
LogP5.25
Rot. Bonds13

About (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide

(3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide (PubChem CID 59792172) has the molecular formula C33H39F3N4O4S and a molecular weight of 644.76 g/mol. Its IUPAC name is (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide
PubChem CID59792172
Molecular FormulaC33H39F3N4O4S
Molecular Weight644.76 g/mol
Exact Mass644.26
IUPAC Name(3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide
SMILESCC(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](c1ccccc1)N(CC(N)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H39F3N4O4S/c1-22(2)19-38-20-23-14-15-28-25(16-23)10-6-13-29(28)39-32(42)18-30(24-8-4-3-5-9-24)40(21-31(37)41)45(43,44)27-12-7-11-26(17-27)33(34,35)36/h3-5,7-9,11-12,14-17,22,29-30,38H,6,10,13,18-21H2,1-2H3,(H2,37,41)(H,39,42)/t29-,30-/m1/s1
InChIKeyZLCVIBCJXDCLLG-LOYHVIPDSA-N
XLogP5.25
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide with MolForge

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Related Compounds

3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11444842
3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenyl-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 68930745
N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448541
(3R)-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792193
(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 11664296
N-[6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68930782
(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
(3S)-3-hydroxy-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-naphthalen-2-ylsulfonylbutanamide
CID 11720379
(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-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792182

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide?
The IUPAC name of (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide (CID 59792172) is (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide.
What is the SMILES notation for (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide?
The canonical SMILES for (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide is CC(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](c1ccccc1)N(CC(N)=O)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide?
The InChIKey is ZLCVIBCJXDCLLG-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H39F3N4O4S/c1-22(2)19-38-20-23-14-15-28-25(16-23)10-6-13-29(28)39-32(42)18-30(24-8-4-3-5-9-24)40(21-31(37)41)45(43,44)27-12-7-11-26(17-27)33(34,35)36/h3-5,7-9,11-12,14-17,22,29-30,38H,6,10,13,18-21H2,1-2H3,(H2,37,41)(H,39,42)/t29-,30-/m1/s1.
What are the key properties of (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide?
(3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide has a molecular weight of 644.76 g/mol, XLogP of 5.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 59792172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).