N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide

C25H39F3N4O3 — CID 177085173

IUPACN-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide
SMILESCC(C)(C)c1cc(C(=O)NCCNC(=O)C(CCCCN)NC(=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)
InChIKeyIXTCOFZGPOWCAZ-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.30
Rot. Bonds10

About N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide

N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide (PubChem CID 177085173) has the molecular formula C25H39F3N4O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide.

Molecular Properties

Compound NameN-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide
PubChem CID177085173
Molecular FormulaC25H39F3N4O3
Molecular Weight500.61 g/mol
Exact Mass500.30
IUPAC NameN-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide
SMILESCC(C)(C)c1cc(C(=O)NCCNC(=O)C(CCCCN)NC(=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)
InChIKeyIXTCOFZGPOWCAZ-UHFFFAOYSA-N
XLogP3.30
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide with MolForge

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Related Compounds

[6-amino-1-[2-[(3,5-ditert-butylbenzoyl)amino]ethylamino]-1-oxohexan-2-yl]-(2,2,2-trifluoroacetyl)azanium
CID 177085172
6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
CID 174851283
sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 141479931
lithium;(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;hydride
CID 174851964
N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide
CID 134135004
6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 142787581
N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide
CID 104684616
(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 87334104
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
4-tert-butyl-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 108934829
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide?
The IUPAC name of N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide (CID 177085173) is N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide.
What is the SMILES notation for N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide?
The canonical SMILES for N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide is CC(C)(C)c1cc(C(=O)NCCNC(=O)C(CCCCN)NC(=O)C(F)(F)F)cc(C(C)(C)C)c1.
What is the InChIKey of N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide?
The InChIKey is IXTCOFZGPOWCAZ-UHFFFAOYSA-N. 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).
What are the key properties of N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide?
N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide has a molecular weight of 500.61 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]ethyl]-3,5-ditert-butylbenzamide is sourced from PubChem (CID 177085173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).