4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide

C37H39F3N6O2 — CID 10122402

IUPAC4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide
SMILESCC(NC(=O)[C@H](CCCNCc1ccccc1C(F)(F)F)NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)c1cccc2ccccc12
InChIInChI=1S/C37H39F3N6O2/c1-25(30-12-6-10-27-8-2-4-11-31(27)30)45-36(48)33(14-7-19-41-23-29-9-3-5-13-32(29)37(38,39)40)46-35(47)28-17-15-26(16-18-28)22-42-24-34-43-20-21-44-34/h2-6,8-13,15-18,20-21,25,33,41-42H,7,14,19,22-24H2,1H3,(H,43,44)(H,45,48)(H,46,47)/t25?,33-/m0/s1
InChIKeyLPXLDTVRHFOBNU-ZEWJHAJUSA-N
MW656.75 g/mol
LogP6.42
Rot. Bonds15

About 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide

4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide (PubChem CID 10122402) has the molecular formula C37H39F3N6O2 and a molecular weight of 656.75 g/mol. Its IUPAC name is 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide
PubChem CID10122402
Molecular FormulaC37H39F3N6O2
Molecular Weight656.75 g/mol
Exact Mass656.31
IUPAC Name4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide
SMILESCC(NC(=O)[C@H](CCCNCc1ccccc1C(F)(F)F)NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)c1cccc2ccccc12
InChIInChI=1S/C37H39F3N6O2/c1-25(30-12-6-10-27-8-2-4-11-31(27)30)45-36(48)33(14-7-19-41-23-29-9-3-5-13-32(29)37(38,39)40)46-35(47)28-17-15-26(16-18-28)22-42-24-34-43-20-21-44-34/h2-6,8-13,15-18,20-21,25,33,41-42H,7,14,19,22-24H2,1H3,(H,43,44)(H,45,48)(H,46,47)/t25?,33-/m0/s1
InChIKeyLPXLDTVRHFOBNU-ZEWJHAJUSA-N
XLogP6.42
TPSA110.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 56.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide?
The IUPAC name of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide (CID 10122402) is 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide.
What is the SMILES notation for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide?
The canonical SMILES for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide is CC(NC(=O)[C@H](CCCNCc1ccccc1C(F)(F)F)NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)c1cccc2ccccc12.
What is the InChIKey of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide?
The InChIKey is LPXLDTVRHFOBNU-ZEWJHAJUSA-N. The full InChI is InChI=1S/C37H39F3N6O2/c1-25(30-12-6-10-27-8-2-4-11-31(27)30)45-36(48)33(14-7-19-41-23-29-9-3-5-13-32(29)37(38,39)40)46-35(47)28-17-15-26(16-18-28)22-42-24-34-43-20-21-44-34/h2-6,8-13,15-18,20-21,25,33,41-42H,7,14,19,22-24H2,1H3,(H,43,44)(H,45,48)(H,46,47)/t25?,33-/m0/s1.
What are the key properties of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide?
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide has a molecular weight of 656.75 g/mol, XLogP of 6.42, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide is sourced from PubChem (CID 10122402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).