(2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid

C17H25F3N6O6 — CID 67793144

IUPAC(2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(CN(C(N)=N[N+](=O)[O-])[C@H](CCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N6O4.C2HF3O2/c1-2-25-12-7-5-11(6-8-12)10-20(15(18)19-21(23)24)13(14(17)22)4-3-9-16;3-2(4,5)1(6)7/h5-8,13H,2-4,9-10,16H2,1H3,(H2,17,22)(H2,18,19);(H,6,7)/t13-;/m1./s1
InChIKeyCMNJNPRHPVJTIA-BTQNPOSSSA-N
MW466.42 g/mol
LogP0.62
Rot. Bonds10

About (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid

(2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 67793144) has the molecular formula C17H25F3N6O6 and a molecular weight of 466.42 g/mol. Its IUPAC name is (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID67793144
Molecular FormulaC17H25F3N6O6
Molecular Weight466.42 g/mol
Exact Mass466.18
IUPAC Name(2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(CN(C(N)=N[N+](=O)[O-])[C@H](CCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N6O4.C2HF3O2/c1-2-25-12-7-5-11(6-8-12)10-20(15(18)19-21(23)24)13(14(17)22)4-3-9-16;3-2(4,5)1(6)7/h5-8,13H,2-4,9-10,16H2,1H3,(H2,17,22)(H2,18,19);(H,6,7)/t13-;/m1./s1
InChIKeyCMNJNPRHPVJTIA-BTQNPOSSSA-N
XLogP0.62
TPSA200.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid
CID 70280560
2-amino-N-[(4-ethoxyphenyl)methyl]-N-propan-2-ylacetamide
CID 39353233
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
7-amino-N-[(4-ethoxyphenyl)methyl]-N-methylheptanamide
CID 60938150
[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid
CID 146482980
(2S)-2-(aminomethyl)-3-(4-ethoxyphenyl)propanamide
CID 29061664
2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid
CID 151448718
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
6-amino-2-(4-ethoxyphenoxy)hexanoic acid
CID 112745829
[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid
CID 66968639
(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171220228
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619208

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid (CID 67793144) is (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid is CCOc1ccc(CN(C(N)=N[N+](=O)[O-])[C@H](CCCN)C(N)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CMNJNPRHPVJTIA-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H24N6O4.C2HF3O2/c1-2-25-12-7-5-11(6-8-12)10-20(15(18)19-21(23)24)13(14(17)22)4-3-9-16;3-2(4,5)1(6)7/h5-8,13H,2-4,9-10,16H2,1H3,(H2,17,22)(H2,18,19);(H,6,7)/t13-;/m1./s1.
What are the key properties of (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid?
(2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.42 g/mol, XLogP of 0.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67793144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).