(2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride

C25H30Cl2F3N5O2 — CID 156653834

IUPAC(2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride
SMILESC[C@@H](C(=O)NCc1ccc2c(N)nccc2c1)N(C)C(=O)[C@H](N)CCc1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C25H28F3N5O2.2ClH/c1-15(23(34)32-14-17-6-8-20-18(12-17)10-11-31-22(20)30)33(2)24(35)21(29)9-7-16-4-3-5-19(13-16)25(26,27)28;;/h3-6,8,10-13,15,21H,7,9,14,29H2,1-2H3,(H2,30,31)(H,32,34);2*1H/t15-,21+;;/m0../s1
InChIKeyUKYSROVVILNTDR-JBXHPFJZSA-N
MW560.45 g/mol
LogP4.10
Rot. Bonds8

About (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride

(2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride (PubChem CID 156653834) has the molecular formula C25H30Cl2F3N5O2 and a molecular weight of 560.45 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride
PubChem CID156653834
Molecular FormulaC25H30Cl2F3N5O2
Molecular Weight560.45 g/mol
Exact Mass559.17
IUPAC Name(2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride
SMILESC[C@@H](C(=O)NCc1ccc2c(N)nccc2c1)N(C)C(=O)[C@H](N)CCc1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C25H28F3N5O2.2ClH/c1-15(23(34)32-14-17-6-8-20-18(12-17)10-11-31-22(20)30)33(2)24(35)21(29)9-7-16-4-3-5-19(13-16)25(26,27)28;;/h3-6,8,10-13,15,21H,7,9,14,29H2,1-2H3,(H2,30,31)(H,32,34);2*1H/t15-,21+;;/m0../s1
InChIKeyUKYSROVVILNTDR-JBXHPFJZSA-N
XLogP4.10
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.45
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride (CID 156653834) is (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride is C[C@@H](C(=O)NCc1ccc2c(N)nccc2c1)N(C)C(=O)[C@H](N)CCc1cccc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride?
The InChIKey is UKYSROVVILNTDR-JBXHPFJZSA-N. The full InChI is InChI=1S/C25H28F3N5O2.2ClH/c1-15(23(34)32-14-17-6-8-20-18(12-17)10-11-31-22(20)30)33(2)24(35)21(29)9-7-16-4-3-5-19(13-16)25(26,27)28;;/h3-6,8,10-13,15,21H,7,9,14,29H2,1-2H3,(H2,30,31)(H,32,34);2*1H/t15-,21+;;/m0../s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride?
(2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride has a molecular weight of 560.45 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-1-oxopropan-2-yl]-N-methyl-4-[3-(trifluoromethyl)phenyl]butanamide;dihydrochloride is sourced from PubChem (CID 156653834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).