3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)

C29H44F9N5O9 — CID 11400081

IUPAC3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)
SMILESCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH2+]CCC[NH2+]CCC[NH3+].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H41N5O3.3C2HF3O2/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24;3*3-2(4,5)1(6)7/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30);3*(H,6,7)/t21-;;;/m0.../s1
InChIKeyUROZAUWUTBOQNV-YDULTXHLSA-N
MW777.68 g/mol
LogP-3.84
Rot. Bonds18

About 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)

3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate) (PubChem CID 11400081) has the molecular formula C29H44F9N5O9 and a molecular weight of 777.68 g/mol. Its IUPAC name is 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)
PubChem CID11400081
Molecular FormulaC29H44F9N5O9
Molecular Weight777.68 g/mol
Exact Mass777.30
IUPAC Name3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)
SMILESCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH2+]CCC[NH2+]CCC[NH3+].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H41N5O3.3C2HF3O2/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24;3*3-2(4,5)1(6)7/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30);3*(H,6,7)/t21-;;;/m0.../s1
InChIKeyUROZAUWUTBOQNV-YDULTXHLSA-N
XLogP-3.84
TPSA259.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.68
LogP ≤ 5-3.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 102008653
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)
CID 11787731
5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
CID 130436789
N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 155546334
N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid
CID 22210486
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10145998
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 7016072
N-[(2S)-1-oxo-1-(4-oxobutylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11069609
(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10122915
(2S)-2-amino-N-[2-[[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 25153688

Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)?
The IUPAC name of 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate) (CID 11400081) is 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate).
What is the SMILES notation for 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)?
The canonical SMILES for 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate) is CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH2+]CCC[NH2+]CCC[NH3+].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)?
The InChIKey is UROZAUWUTBOQNV-YDULTXHLSA-N. The full InChI is InChI=1S/C23H41N5O3.3C2HF3O2/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24;3*3-2(4,5)1(6)7/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30);3*(H,6,7)/t21-;;;/m0.../s1.
What are the key properties of 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate)?
3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate) has a molecular weight of 777.68 g/mol, XLogP of -3.84, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylpropyl-[3-[4-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butylazaniumyl]propyl]azanium;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 11400081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).