2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide

C17H18F13N5O2 — CID 102010308

IUPAC2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide
SMILESNCCC(=O)NC(Cc1cnc[nH]1)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F13N5O2/c18-12(19,13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30)2-4-33-11(37)9(35-10(36)1-3-31)5-8-6-32-7-34-8/h6-7,9H,1-5,31H2,(H,32,34)(H,33,37)(H,35,36)
InChIKeyDJDXZWDMMBIUNO-UHFFFAOYSA-N
MW571.34 g/mol
LogP3.03
Rot. Bonds13

About 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide

2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide (PubChem CID 102010308) has the molecular formula C17H18F13N5O2 and a molecular weight of 571.34 g/mol. Its IUPAC name is 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide.

Molecular Properties

Compound Name2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide
PubChem CID102010308
Molecular FormulaC17H18F13N5O2
Molecular Weight571.34 g/mol
Exact Mass571.13
IUPAC Name2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide
SMILESNCCC(=O)NC(Cc1cnc[nH]1)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F13N5O2/c18-12(19,13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30)2-4-33-11(37)9(35-10(36)1-3-31)5-8-6-32-7-34-8/h6-7,9H,1-5,31H2,(H,32,34)(H,33,37)(H,35,36)
InChIKeyDJDXZWDMMBIUNO-UHFFFAOYSA-N
XLogP3.03
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.34
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
CID 87745263
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 11556284
N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 16657359
(2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 175324960
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 129303297
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide?
The IUPAC name of 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide (CID 102010308) is 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide.
What is the SMILES notation for 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide?
The canonical SMILES for 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide is NCCC(=O)NC(Cc1cnc[nH]1)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide?
The InChIKey is DJDXZWDMMBIUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F13N5O2/c18-12(19,13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30)2-4-33-11(37)9(35-10(36)1-3-31)5-8-6-32-7-34-8/h6-7,9H,1-5,31H2,(H,32,34)(H,33,37)(H,35,36).
What are the key properties of 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide?
2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide has a molecular weight of 571.34 g/mol, XLogP of 3.03, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide is sourced from PubChem (CID 102010308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).