N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

C35H39F3N6O6 — CID 16662679

IUPACN-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCONC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H38N6O4.C2HF3O2/c1-4-43-39-33(41)34-16-8-7-11-29(32-35-20-30(38-32)24-13-12-22-9-5-6-10-23(22)17-24)37-31(40)19-26-21(2)36-28-15-14-25(42-3)18-27(26)28;3-2(4,5)1(6)7/h5-6,9-10,12-15,17-18,20,29,36H,4,7-8,11,16,19H2,1-3H3,(H,35,38)(H,37,40)(H2,34,39,41);(H,6,7)/t29-;/m0./s1
InChIKeyACONKXWHCVEHRE-JMAPEOGHSA-N
MW696.73 g/mol
LogP6.48
Rot. Bonds13

About N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 16662679) has the molecular formula C35H39F3N6O6 and a molecular weight of 696.73 g/mol. Its IUPAC name is N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID16662679
Molecular FormulaC35H39F3N6O6
Molecular Weight696.73 g/mol
Exact Mass696.29
IUPAC NameN-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCONC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H38N6O4.C2HF3O2/c1-4-43-39-33(41)34-16-8-7-11-29(32-35-20-30(38-32)24-13-12-22-9-5-6-10-23(22)17-24)37-31(40)19-26-21(2)36-28-15-14-25(42-3)18-27(26)28;3-2(4,5)1(6)7/h5-6,9-10,12-15,17-18,20,29,36H,4,7-8,11,16,19H2,1-3H3,(H,35,38)(H,37,40)(H2,34,39,41);(H,6,7)/t29-;/m0./s1
InChIKeyACONKXWHCVEHRE-JMAPEOGHSA-N
XLogP6.48
TPSA170.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 56.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 16662679) is N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is CCONC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ACONKXWHCVEHRE-JMAPEOGHSA-N. The full InChI is InChI=1S/C33H38N6O4.C2HF3O2/c1-4-43-39-33(41)34-16-8-7-11-29(32-35-20-30(38-32)24-13-12-22-9-5-6-10-23(22)17-24)37-31(40)19-26-21(2)36-28-15-14-25(42-3)18-27(26)28;3-2(4,5)1(6)7/h5-6,9-10,12-15,17-18,20,29,36H,4,7-8,11,16,19H2,1-3H3,(H,35,38)(H,37,40)(H2,34,39,41);(H,6,7)/t29-;/m0./s1.
What are the key properties of N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 696.73 g/mol, XLogP of 6.48, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).