[6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium

C25H40F3N4O3+ — CID 177085172

IUPAC[6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium
SMILESCC(C)(C)c1cc(C(=O)NCCNC(=O)C(CCCCN)[NH2+]C(=O)C(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C25H39F3N4O3/c1-23(2,3)17-13-16(14-18(15-17)24(4,5)6)20(33)30-11-12-31-21(34)19(9-7-8-10-29)32-22(35)25(26,27)28/h13-15,19H,7-12,29H2,1-6H3,(H,30,33)(H,31,34)(H,32,35)/p+1
InChIKeyIXTCOFZGPOWCAZ-UHFFFAOYSA-O
MW501.61 g/mol
LogP2.28
Rot. Bonds10

About [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium

[6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium (PubChem CID 177085172) has the molecular formula C25H40F3N4O3+ and a molecular weight of 501.61 g/mol. Its IUPAC name is [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium.

Molecular Properties

Compound Name[6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium
PubChem CID177085172
Molecular FormulaC25H40F3N4O3+
Molecular Weight501.61 g/mol
Exact Mass501.30
IUPAC Name[6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium
SMILESCC(C)(C)c1cc(C(=O)NCCNC(=O)C(CCCCN)[NH2+]C(=O)C(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C25H39F3N4O3/c1-23(2,3)17-13-16(14-18(15-17)24(4,5)6)20(33)30-11-12-31-21(34)19(9-7-8-10-29)32-22(35)25(26,27)28/h13-15,19H,7-12,29H2,1-6H3,(H,30,33)(H,31,34)(H,32,35)/p+1
InChIKeyIXTCOFZGPOWCAZ-UHFFFAOYSA-O
XLogP2.28
TPSA117.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide
CID 177085173
N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide
CID 134135004
N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide
CID 104684616
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
4-amino-N-(4-aminobutyl)-3,5-difluorobenzamide
CID 155067191
3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide
CID 102463139
3,5-ditert-butyl-N-(3-hydroxy-2-methylpropyl)benzamide
CID 141127480
N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
CID 132941155
N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 129289013
N-(2-aminoethyl)-3-iodo-5-(trifluoromethyl)benzamide
CID 119384158
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
4-tert-butyl-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 108934829

Frequently Asked Questions

What is the IUPAC name of [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium?
The IUPAC name of [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium (CID 177085172) is [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium.
What is the SMILES notation for [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium?
The canonical SMILES for [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium is CC(C)(C)c1cc(C(=O)NCCNC(=O)C(CCCCN)[NH2+]C(=O)C(F)(F)F)cc(C(C)(C)C)c1.
What is the InChIKey of [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium?
The InChIKey is IXTCOFZGPOWCAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H39F3N4O3/c1-23(2,3)17-13-16(14-18(15-17)24(4,5)6)20(33)30-11-12-31-21(34)19(9-7-8-10-29)32-22(35)25(26,27)28/h13-15,19H,7-12,29H2,1-6H3,(H,30,33)(H,31,34)(H,32,35)/p+1.
What are the key properties of [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium?
[6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium has a molecular weight of 501.61 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium is sourced from PubChem (CID 177085172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).