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

C29H30F3N5O4S — CID 10167627

IUPAC3-[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
SMILESCCC(=O)NC(Cc1ccc(C2=NCCS2)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F
InChIInChI=1S/C29H30F3N5O4S/c1-2-24(38)37-23(13-17-7-9-18(10-8-17)28-33-11-12-42-28)27(41)35-16-25(39)36-22(26(40)29(30,31)32)14-19-15-34-21-6-4-3-5-20(19)21/h3-10,15,22-23,34H,2,11-14,16H2,1H3,(H,35,41)(H,36,39)(H,37,38)
InChIKeyXOESWXWESRWZQO-UHFFFAOYSA-N
MW601.65 g/mol
LogP3.07
Rot. Bonds12

About 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

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 (PubChem CID 10167627) has the molecular formula C29H30F3N5O4S and a molecular weight of 601.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID10167627
Molecular FormulaC29H30F3N5O4S
Molecular Weight601.65 g/mol
Exact Mass601.20
IUPAC Name3-[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
SMILESCCC(=O)NC(Cc1ccc(C2=NCCS2)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F
InChIInChI=1S/C29H30F3N5O4S/c1-2-24(38)37-23(13-17-7-9-18(10-8-17)28-33-11-12-42-28)27(41)35-16-25(39)36-22(26(40)29(30,31)32)14-19-15-34-21-6-4-3-5-20(19)21/h3-10,15,22-23,34H,2,11-14,16H2,1H3,(H,35,41)(H,36,39)(H,37,38)
InChIKeyXOESWXWESRWZQO-UHFFFAOYSA-N
XLogP3.07
TPSA132.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-(1-adamantylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 175419030
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18298349
(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 990959
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235734

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NC(Cc1ccc(C2=NCCS2)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XOESWXWESRWZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4S/c1-2-24(38)37-23(13-17-7-9-18(10-8-17)28-33-11-12-42-28)27(41)35-16-25(39)36-22(26(40)29(30,31)32)14-19-15-34-21-6-4-3-5-20(19)21/h3-10,15,22-23,34H,2,11-14,16H2,1H3,(H,35,41)(H,36,39)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 601.65 g/mol, XLogP of 3.07, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10167627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).