3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide

C30H33F3N6O4 — CID 10145347

IUPAC3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
SMILESCCC(=O)NC(Cc1cccc(C2=NCCN2C)c1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F
InChIInChI=1S/C30H33F3N6O4/c1-3-25(40)38-24(14-18-7-6-8-19(13-18)28-34-11-12-39(28)2)29(43)36-17-26(41)37-23(27(42)30(31,32)33)15-20-16-35-22-10-5-4-9-21(20)22/h4-10,13,16,23-24,35H,3,11-12,14-15,17H2,1-2H3,(H,36,43)(H,37,41)(H,38,40)
InChIKeySKQYWBPQXKUMNO-UHFFFAOYSA-N
MW598.63 g/mol
LogP2.27
Rot. Bonds12

About 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide

3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide (PubChem CID 10145347) has the molecular formula C30H33F3N6O4 and a molecular weight of 598.63 g/mol. Its IUPAC name is 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide.

Molecular Properties

Compound Name3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
PubChem CID10145347
Molecular FormulaC30H33F3N6O4
Molecular Weight598.63 g/mol
Exact Mass598.25
IUPAC Name3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
SMILESCCC(=O)NC(Cc1cccc(C2=NCCN2C)c1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F
InChIInChI=1S/C30H33F3N6O4/c1-3-25(40)38-24(14-18-7-6-8-19(13-18)28-34-11-12-39(28)2)29(43)36-17-26(41)37-23(27(42)30(31,32)33)15-20-16-35-22-10-5-4-9-21(20)22/h4-10,13,16,23-24,35H,3,11-12,14-15,17H2,1-2H3,(H,36,43)(H,37,41)(H,38,40)
InChIKeySKQYWBPQXKUMNO-UHFFFAOYSA-N
XLogP2.27
TPSA135.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide with MolForge

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Related Compounds

3-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10167627
3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10280070
3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10232893
3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10122615
2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide
CID 142108860
N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide
CID 10122207
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19941013
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18298349
1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide
CID 142108777
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?
The IUPAC name of 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide (CID 10145347) is 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide.
What is the SMILES notation for 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?
The canonical SMILES for 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide is CCC(=O)NC(Cc1cccc(C2=NCCN2C)c1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F.
What is the InChIKey of 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?
The InChIKey is SKQYWBPQXKUMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O4/c1-3-25(40)38-24(14-18-7-6-8-19(13-18)28-34-11-12-39(28)2)29(43)36-17-26(41)37-23(27(42)30(31,32)33)15-20-16-35-22-10-5-4-9-21(20)22/h4-10,13,16,23-24,35H,3,11-12,14-15,17H2,1-2H3,(H,36,43)(H,37,41)(H,38,40).
What are the key properties of 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide?
3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide has a molecular weight of 598.63 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide is sourced from PubChem (CID 10145347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).