3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C36H39F6N7O6 — CID 16662618

About 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid)

3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 16662618) has the molecular formula C36H39F6N7O6 and a molecular weight of 779.74 g/mol. Its IUPAC name is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 16662618
• Molecular Formula: C36H39F6N7O6
• Molecular Weight: 779.74 g/mol
• Exact Mass: 779.29
• IUPAC Name: 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1nc2ccccc2n1CCC(=O)N[C@@H](CCCCNC(=O)NC)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H37N7O2.2C2HF3O2/c1-3-29-36-25-12-6-7-14-28(25)39(29)19-17-30(40)37-26(13-8-9-18-34-32(41)33-2)31-35-21-27(38-31)24-16-15-22-10-4-5-11-23(22)20-24;2*3-2(4,5)1(6)7/h4-7,10-12,14-16,20-21,26H,3,8-9,13,17-19H2,1-2H3,(H,35,38)(H,37,40)(H2,33,34,41);2*(H,6,7)/t26-;;/m0../s1
• InChIKey: TWDYAIVURNRTDQ-ROPHLPQBSA-N
• XLogP: 6.76
• TPSA: 191.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.74
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 16662618) is 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid) is CCc1nc2ccccc2n1CCC(=O)N[C@@H](CCCCNC(=O)NC)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TWDYAIVURNRTDQ-ROPHLPQBSA-N. The full InChI is InChI=1S/C32H37N7O2.2C2HF3O2/c1-3-29-36-25-12-6-7-14-28(25)39(29)19-17-30(40)37-26(13-8-9-18-34-32(41)33-2)31-35-21-27(38-31)24-16-15-22-10-4-5-11-23(22)20-24;2*3-2(4,5)1(6)7/h4-7,10-12,14-16,20-21,26H,3,8-9,13,17-19H2,1-2H3,(H,35,38)(H,37,40)(H2,33,34,41);2*(H,6,7)/t26-;;/m0../s1.

What are the key properties of 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 779.74 g/mol, XLogP of 6.76, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 16662618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).