N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide

C25H50N4O3 — CID 46865228

IUPACN-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C25H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(30)28-21(2)25(32)29-22(24(27)31)18-16-17-20-26/h21-22H,3-20,26H2,1-2H3,(H2,27,31)(H,28,30)(H,29,32)/t21-,22-/m0/s1
InChIKeyMKQWIQNSRRMQLF-VXKWHMMOSA-N
MW454.70 g/mol
LogP4.07
Rot. Bonds22

About N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide

N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide (PubChem CID 46865228) has the molecular formula C25H50N4O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
PubChem CID46865228
Molecular FormulaC25H50N4O3
Molecular Weight454.70 g/mol
Exact Mass454.39
IUPAC NameN-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C25H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(30)28-21(2)25(32)29-22(24(27)31)18-16-17-20-26/h21-22H,3-20,26H2,1-2H3,(H2,27,31)(H,28,30)(H,29,32)/t21-,22-/m0/s1
InChIKeyMKQWIQNSRRMQLF-VXKWHMMOSA-N
XLogP4.07
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.70
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 46865330
N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]decanamide
CID 73212204
N-[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide
CID 73212161
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612560
N-[6-amino-1-[[6-amino-1-[[8-[[6-amino-1-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591923
N-[6-amino-1-[[6-amino-1-[[10-[[6-amino-1-[[6-amino-1-[[10-[(1,6-diamino-1-oxohexan-2-yl)amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591895
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 46865227
N-[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 53325952
N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide
CID 155518067
2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
CID 144955525

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide (CID 46865228) is N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide?
The InChIKey is MKQWIQNSRRMQLF-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(30)28-21(2)25(32)29-22(24(27)31)18-16-17-20-26/h21-22H,3-20,26H2,1-2H3,(H2,27,31)(H,28,30)(H,29,32)/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide?
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide has a molecular weight of 454.70 g/mol, XLogP of 4.07, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide is sourced from PubChem (CID 46865228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).