5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid

C26H51N3O4 — CID 174243666

IUPAC5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)O)NC(C)C
InChIInChI=1S/C26H51N3O4/c1-4-5-6-7-8-9-10-11-14-17-24(30)27-20-15-12-13-16-21-28-26(33)23(29-22(2)3)18-19-25(31)32/h22-23,29H,4-21H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)
InChIKeyCYEUXDXGGSPCLZ-UHFFFAOYSA-N
MW469.71 g/mol
LogP4.93
Rot. Bonds23

About 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid

5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid (PubChem CID 174243666) has the molecular formula C26H51N3O4 and a molecular weight of 469.71 g/mol. Its IUPAC name is 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
PubChem CID174243666
Molecular FormulaC26H51N3O4
Molecular Weight469.71 g/mol
Exact Mass469.39
IUPAC Name5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)O)NC(C)C
InChIInChI=1S/C26H51N3O4/c1-4-5-6-7-8-9-10-11-14-17-24(30)27-20-15-12-13-16-21-28-26(33)23(29-22(2)3)18-19-25(31)32/h22-23,29H,4-21H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)
InChIKeyCYEUXDXGGSPCLZ-UHFFFAOYSA-N
XLogP4.93
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid
CID 166081976
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid
CID 166081969
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
11-(dodecanoylamino)undecanoic acid
CID 4163254
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784

Frequently Asked Questions

What is the IUPAC name of 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid (CID 174243666) is 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid is CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)O)NC(C)C.
What is the InChIKey of 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
The InChIKey is CYEUXDXGGSPCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N3O4/c1-4-5-6-7-8-9-10-11-14-17-24(30)27-20-15-12-13-16-21-28-26(33)23(29-22(2)3)18-19-25(31)32/h22-23,29H,4-21H2,1-3H3,(H,27,30)(H,28,33)(H,31,32).
What are the key properties of 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid?
5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid has a molecular weight of 469.71 g/mol, XLogP of 4.93, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 174243666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).