N-[(1S)-5-(ethylcarbamoylamino)-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

C35H39F3N6O5 — CID 16662554

IUPACN-[(1S)-5-(ethylcarbamoylamino)-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
SMILESCCNC(=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/C33H38N6O3.C2HF3O2/c1-4-34-33(41)35-16-8-7-11-29(32-36-20-30(39-32)24-13-12-22-9-5-6-10-23(22)17-24)38-31(40)19-26-21(2)37-28-15-14-25(42-3)18-27(26)28;3-2(4,5)1(6)7/h5-6,9-10,12-15,17-18,20,29,37H,4,7-8,11,16,19H2,1-3H3,(H,36,39)(H,38,40)(H2,34,35,41);(H,6,7)/t29-;/m0./s1
InChIKeyJZZVUKXETCLHPH-JMAPEOGHSA-N
MW680.73 g/mol
LogP6.55
Rot. Bonds12

About N-[(1S)-5-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-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 16662554) has the molecular formula C35H39F3N6O5 and a molecular weight of 680.73 g/mol. Its IUPAC name is N-[(1S)-5-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-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 CID16662554
Molecular FormulaC35H39F3N6O5
Molecular Weight680.73 g/mol
Exact Mass680.29
IUPAC NameN-[(1S)-5-(ethylcarbamoylamino)-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
SMILESCCNC(=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/C33H38N6O3.C2HF3O2/c1-4-34-33(41)35-16-8-7-11-29(32-36-20-30(39-32)24-13-12-22-9-5-6-10-23(22)17-24)38-31(40)19-26-21(2)37-28-15-14-25(42-3)18-27(26)28;3-2(4,5)1(6)7/h5-6,9-10,12-15,17-18,20,29,37H,4,7-8,11,16,19H2,1-3H3,(H,36,39)(H,38,40)(H2,34,35,41);(H,6,7)/t29-;/m0./s1
InChIKeyJZZVUKXETCLHPH-JMAPEOGHSA-N
XLogP6.55
TPSA161.23 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 56.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-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 16662554) is N-[(1S)-5-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-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 CCNC(=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-(ethylcarbamoylamino)-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 JZZVUKXETCLHPH-JMAPEOGHSA-N. The full InChI is InChI=1S/C33H38N6O3.C2HF3O2/c1-4-34-33(41)35-16-8-7-11-29(32-36-20-30(39-32)24-13-12-22-9-5-6-10-23(22)17-24)38-31(40)19-26-21(2)37-28-15-14-25(42-3)18-27(26)28;3-2(4,5)1(6)7/h5-6,9-10,12-15,17-18,20,29,37H,4,7-8,11,16,19H2,1-3H3,(H,36,39)(H,38,40)(H2,34,35,41);(H,6,7)/t29-;/m0./s1.
What are the key properties of N-[(1S)-5-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-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 680.73 g/mol, XLogP of 6.55, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-(ethylcarbamoylamino)-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 16662554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).