N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide

C22H35N5O4 — CID 163112651

IUPACN-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCCc1ccc(O)cc1)C(=O)NC(C=O)CCCN=C(N)N
InChIInChI=1S/C22H35N5O4/c1-3-15(2)20(21(31)26-17(14-28)7-5-13-25-22(23)24)27-19(30)8-4-6-16-9-11-18(29)12-10-16/h9-12,14-15,17,20,29H,3-8,13H2,1-2H3,(H,26,31)(H,27,30)(H4,23,24,25)
InChIKeyQJGKRJNQRBRVMM-UHFFFAOYSA-N
MW433.55 g/mol
LogP0.98
Rot. Bonds14

About N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide

N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide (PubChem CID 163112651) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide
PubChem CID163112651
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC NameN-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCCc1ccc(O)cc1)C(=O)NC(C=O)CCCN=C(N)N
InChIInChI=1S/C22H35N5O4/c1-3-15(2)20(21(31)26-17(14-28)7-5-13-25-22(23)24)27-19(30)8-4-6-16-9-11-18(29)12-10-16/h9-12,14-15,17,20,29H,3-8,13H2,1-2H3,(H,26,31)(H,27,30)(H4,23,24,25)
InChIKeyQJGKRJNQRBRVMM-UHFFFAOYSA-N
XLogP0.98
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
CID 121434353
2-[3-(4-hydroxyphenyl)propanoylamino]-N,3-dimethylpentanamide
CID 91317315
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22701842
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18241113
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 155801615
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanamide
CID 21121549
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22651470
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 19953603
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936
2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18368783
2-[[2-[[2-[[2-[[2-[[2-(butanoylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 162894364
(2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 175732229

Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide?
The IUPAC name of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide (CID 163112651) is N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide is CCC(C)C(NC(=O)CCCc1ccc(O)cc1)C(=O)NC(C=O)CCCN=C(N)N.
What is the InChIKey of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide?
The InChIKey is QJGKRJNQRBRVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4/c1-3-15(2)20(21(31)26-17(14-28)7-5-13-25-22(23)24)27-19(30)8-4-6-16-9-11-18(29)12-10-16/h9-12,14-15,17,20,29H,3-8,13H2,1-2H3,(H,26,31)(H,27,30)(H4,23,24,25).
What are the key properties of N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide?
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide has a molecular weight of 433.55 g/mol, XLogP of 0.98, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[4-(4-hydroxyphenyl)butanoylamino]-3-methylpentanamide is sourced from PubChem (CID 163112651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).