N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid

C18H34F3N3O4 — CID 175870096

IUPACN-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCNC(=O)[C@H](N)CNC(=O)CCCCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H33N3O2.C2HF3O2/c1-3-5-7-9-11-15(20)19-13-14(17)16(21)18-12-10-8-6-4-2;3-2(4,5)1(6)7/h14H,3-13,17H2,1-2H3,(H,18,21)(H,19,20);(H,6,7)/t14-;/m1./s1
InChIKeyWCZBSTREYYKKCO-PFEQFJNWSA-N
MW413.48 g/mol
LogP2.73
Rot. Bonds13

About N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid

N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid (PubChem CID 175870096) has the molecular formula C18H34F3N3O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid
PubChem CID175870096
Molecular FormulaC18H34F3N3O4
Molecular Weight413.48 g/mol
Exact Mass413.25
IUPAC NameN-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCNC(=O)[C@H](N)CNC(=O)CCCCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H33N3O2.C2HF3O2/c1-3-5-7-9-11-15(20)19-13-14(17)16(21)18-12-10-8-6-4-2;3-2(4,5)1(6)7/h14H,3-13,17H2,1-2H3,(H,18,21)(H,19,20);(H,6,7)/t14-;/m1./s1
InChIKeyWCZBSTREYYKKCO-PFEQFJNWSA-N
XLogP2.73
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.73
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-[(2S)-2-amino-3-(2-hydroxyethylamino)-3-oxopropyl]tetradecanamide
CID 177324933
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid (CID 175870096) is N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid is CCCCCCNC(=O)[C@H](N)CNC(=O)CCCCCC.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WCZBSTREYYKKCO-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H33N3O2.C2HF3O2/c1-3-5-7-9-11-15(20)19-13-14(17)16(21)18-12-10-8-6-4-2;3-2(4,5)1(6)7/h14H,3-13,17H2,1-2H3,(H,18,21)(H,19,20);(H,6,7)/t14-;/m1./s1.
What are the key properties of N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid?
N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid has a molecular weight of 413.48 g/mol, XLogP of 2.73, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-amino-3-(hexylamino)-3-oxopropyl]heptanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175870096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).