N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide

C37H50N6O2 — CID 10282421

About N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide

N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide (PubChem CID 10282421) has the molecular formula C37H50N6O2 and a molecular weight of 610.85 g/mol. Its IUPAC name is N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
• PubChem CID: 10282421
• Molecular Formula: C37H50N6O2
• Molecular Weight: 610.85 g/mol
• Exact Mass: 610.40
• IUPAC Name: N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
• SMILES: CCCCN(CCCC)CCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NC(C)c1cccc2ccccc12
• InChI: InChI=1S/C37H50N6O2/c1-4-6-23-43(24-7-5-2)25-11-16-34(37(45)41-28(3)32-15-10-13-30-12-8-9-14-33(30)32)42-36(44)31-19-17-29(18-20-31)26-38-27-35-39-21-22-40-35/h8-10,12-15,17-22,28,34,38H,4-7,11,16,23-27H2,1-3H3,(H,39,40)(H,41,45)(H,42,44)/t28?,34-/m0/s1
• InChIKey: GLWHLPPDZZDBKL-HVWQOXBCSA-N
• XLogP: 6.51
• TPSA: 102.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.85
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide?

The IUPAC name of N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide (CID 10282421) is N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide.

What is the SMILES notation for N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide?

The canonical SMILES for N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide is CCCCN(CCCC)CCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NC(C)c1cccc2ccccc12.

What is the InChIKey of N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide?

The InChIKey is GLWHLPPDZZDBKL-HVWQOXBCSA-N. The full InChI is InChI=1S/C37H50N6O2/c1-4-6-23-43(24-7-5-2)25-11-16-34(37(45)41-28(3)32-15-10-13-30-12-8-9-14-33(30)32)42-36(44)31-19-17-29(18-20-31)26-38-27-35-39-21-22-40-35/h8-10,12-15,17-22,28,34,38H,4-7,11,16,23-27H2,1-3H3,(H,39,40)(H,41,45)(H,42,44)/t28?,34-/m0/s1.

What are the key properties of N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide?

N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide has a molecular weight of 610.85 g/mol, XLogP of 6.51, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide is sourced from PubChem (CID 10282421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).