2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide

C16H26N6O3 — CID 153352397

IUPAC2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
SMILESCC(Cc1ccccc1)NC(=O)C(N)CCCCN/C(N)=N\[N+](=O)[O-]
InChIInChI=1S/C16H26N6O3/c1-12(11-13-7-3-2-4-8-13)20-15(23)14(17)9-5-6-10-19-16(18)21-22(24)25/h2-4,7-8,12,14H,5-6,9-11,17H2,1H3,(H,20,23)(H3,18,19,21)
InChIKeyNVURAXOERCEDQF-UHFFFAOYSA-N
MW350.42 g/mol
LogP0.33
Rot. Bonds10

About 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide

2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide (PubChem CID 153352397) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide.

Molecular Properties

Compound Name2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
PubChem CID153352397
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
SMILESCC(Cc1ccccc1)NC(=O)C(N)CCCCN/C(N)=N\[N+](=O)[O-]
InChIInChI=1S/C16H26N6O3/c1-12(11-13-7-3-2-4-8-13)20-15(23)14(17)9-5-6-10-19-16(18)21-22(24)25/h2-4,7-8,12,14H,5-6,9-11,17H2,1H3,(H,20,23)(H3,18,19,21)
InChIKeyNVURAXOERCEDQF-UHFFFAOYSA-N
XLogP0.33
TPSA148.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(diaminomethylideneamino)-N-[(2R)-1-phenylpropan-2-yl]hexanamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-N'-nitrocarbamimidoyl]amino]hexanoic acid;(2R)-1-phenylpropan-2-amine
CID 172937462
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid
CID 87182742
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;oxalic acid
CID 25156206
methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135915677
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid
CID 25156493
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331
(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid
CID 135409365
benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
CID 135485856

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide?
The IUPAC name of 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide (CID 153352397) is 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide.
What is the SMILES notation for 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide?
The canonical SMILES for 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide is CC(Cc1ccccc1)NC(=O)C(N)CCCCN/C(N)=N\[N+](=O)[O-].
What is the InChIKey of 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide?
The InChIKey is NVURAXOERCEDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-12(11-13-7-3-2-4-8-13)20-15(23)14(17)9-5-6-10-19-16(18)21-22(24)25/h2-4,7-8,12,14H,5-6,9-11,17H2,1H3,(H,20,23)(H3,18,19,21).
What are the key properties of 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide?
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide has a molecular weight of 350.42 g/mol, XLogP of 0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide is sourced from PubChem (CID 153352397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).