3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)

C36H39F6N7O6 — CID 87628658

IUPAC3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)
SMILESCCc1[nH]c2ccccc2[n+]1CCC(=O)N[C@@H](CCCCNC(=O)NC)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=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,(H4,33,34,35,37,38,40,41);2*(H,6,7)/t26-;;/m0../s1
InChIKeyPTCQCQBDPYRPKT-ROPHLPQBSA-N
MW779.74 g/mol
LogP2.92
Rot. Bonds12

About 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)

3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87628658) has the molecular formula C36H39F6N7O6 and a molecular weight of 779.74 g/mol. Its IUPAC name is 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)
PubChem CID87628658
Molecular FormulaC36H39F6N7O6
Molecular Weight779.74 g/mol
Exact Mass779.29
IUPAC Name3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)
SMILESCCc1[nH]c2ccccc2[n+]1CCC(=O)N[C@@H](CCCCNC(=O)NC)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=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,(H4,33,34,35,37,38,40,41);2*(H,6,7)/t26-;;/m0../s1
InChIKeyPTCQCQBDPYRPKT-ROPHLPQBSA-N
XLogP2.92
TPSA200.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.74
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate) (CID 87628658) is 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate) is CCc1[nH]c2ccccc2[n+]1CCC(=O)N[C@@H](CCCCNC(=O)NC)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is PTCQCQBDPYRPKT-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,(H4,33,34,35,37,38,40,41);2*(H,6,7)/t26-;;/m0../s1.
What are the key properties of 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)?
3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 779.74 g/mol, XLogP of 2.92, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87628658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).