5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide

C22H43N6O3P — CID 20732764

IUPAC5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide
SMILESCCC(NC(=O)C(CCC/N=C(\N)NP(C)C)NC(=O)C(C)CC1CCCCC1)C(N)=O
InChIInChI=1S/C22H43N6O3P/c1-5-17(19(23)29)26-21(31)18(12-9-13-25-22(24)28-32(3)4)27-20(30)15(2)14-16-10-7-6-8-11-16/h15-18H,5-14H2,1-4H3,(H2,23,29)(H,26,31)(H,27,30)(H3,24,25,28)
InChIKeyXGXSIGLOVRHQKY-UHFFFAOYSA-N
MW470.60 g/mol
LogP1.80
Rot. Bonds13

About 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide

5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide (PubChem CID 20732764) has the molecular formula C22H43N6O3P and a molecular weight of 470.60 g/mol. Its IUPAC name is 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide.

Molecular Properties

Compound Name5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide
PubChem CID20732764
Molecular FormulaC22H43N6O3P
Molecular Weight470.60 g/mol
Exact Mass470.31
IUPAC Name5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide
SMILESCCC(NC(=O)C(CCC/N=C(\N)NP(C)C)NC(=O)C(C)CC1CCCCC1)C(N)=O
InChIInChI=1S/C22H43N6O3P/c1-5-17(19(23)29)26-21(31)18(12-9-13-25-22(24)28-32(3)4)27-20(30)15(2)14-16-10-7-6-8-11-16/h15-18H,5-14H2,1-4H3,(H2,23,29)(H,26,31)(H,27,30)(H3,24,25,28)
InChIKeyXGXSIGLOVRHQKY-UHFFFAOYSA-N
XLogP1.80
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 51.80
H-Bond Donors ≤ 55
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 10741719
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 167115784
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 155544214
(2R)-2-acetamido-N-[(2S)-3-cyclobutyl-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 166903809
(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
CID 59936843
[5-[(1-amino-1-oxobutan-2-yl)amino]-4-[[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-3-cyclohexylpropanoyl]amino]-5-oxopentyl]-[(Z)-N'-dimethylphosphanylcarbamimidoyl]azanide
CID 20732767
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide
CID 11803842
(2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 175751522
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 54765659
4-amino-2-[(2-aminoacetyl)amino]-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)butanamide
CID 170598169
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-aminohexanamide
CID 175961701
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 166893083

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide?
The IUPAC name of 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide (CID 20732764) is 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide.
What is the SMILES notation for 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide?
The canonical SMILES for 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide is CCC(NC(=O)C(CCC/N=C(\N)NP(C)C)NC(=O)C(C)CC1CCCCC1)C(N)=O.
What is the InChIKey of 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide?
The InChIKey is XGXSIGLOVRHQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N6O3P/c1-5-17(19(23)29)26-21(31)18(12-9-13-25-22(24)28-32(3)4)27-20(30)15(2)14-16-10-7-6-8-11-16/h15-18H,5-14H2,1-4H3,(H2,23,29)(H,26,31)(H,27,30)(H3,24,25,28).
What are the key properties of 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide?
5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide has a molecular weight of 470.60 g/mol, XLogP of 1.80, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-(dimethylphosphanylamino)methylidene]amino]-N-(1-amino-1-oxobutan-2-yl)-2-[(3-cyclohexyl-2-methylpropanoyl)amino]pentanamide is sourced from PubChem (CID 20732764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).