(3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate

C26H53N5O4 — CID 91133455

IUPAC(3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCN=C(N)N)C(=O)OC(C)C(N)C(C)O
InChIInChI=1S/C26H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)31-22(18-19-30-26(28)29)25(34)35-21(3)24(27)20(2)32/h20-22,24,32H,4-19,27H2,1-3H3,(H,31,33)(H4,28,29,30)
InChIKeyRPYVGLWCARLKGR-UHFFFAOYSA-N
MW499.74 g/mol
LogP3.26
Rot. Bonds22

About (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate

(3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate (PubChem CID 91133455) has the molecular formula C26H53N5O4 and a molecular weight of 499.74 g/mol. Its IUPAC name is (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate.

Molecular Properties

Compound Name(3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate
PubChem CID91133455
Molecular FormulaC26H53N5O4
Molecular Weight499.74 g/mol
Exact Mass499.41
IUPAC Name(3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCN=C(N)N)C(=O)OC(C)C(N)C(C)O
InChIInChI=1S/C26H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)31-22(18-19-30-26(28)29)25(34)35-21(3)24(27)20(2)32/h20-22,24,32H,4-19,27H2,1-3H3,(H,31,33)(H4,28,29,30)
InChIKeyRPYVGLWCARLKGR-UHFFFAOYSA-N
XLogP3.26
TPSA166.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.74
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
CID 137448530
(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid
CID 171116614
N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
CID 147790356
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate
CID 178056319

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate?
The IUPAC name of (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate (CID 91133455) is (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate.
What is the SMILES notation for (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate?
The canonical SMILES for (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate is CCCCCCCCCCCCCCCC(=O)NC(CCN=C(N)N)C(=O)OC(C)C(N)C(C)O.
What is the InChIKey of (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate?
The InChIKey is RPYVGLWCARLKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)31-22(18-19-30-26(28)29)25(34)35-21(3)24(27)20(2)32/h20-22,24,32H,4-19,27H2,1-3H3,(H,31,33)(H4,28,29,30).
What are the key properties of (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate?
(3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate has a molecular weight of 499.74 g/mol, XLogP of 3.26, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate is sourced from PubChem (CID 91133455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).