2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide

C28H54N6O5 — CID 144955525

IUPAC2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
SMILESCCCCCC(=O)NC(CCCCNC(=O)CCCCN)C(=O)NC(CCCCNC(=O)CCCC)C(N)=O
InChIInChI=1S/C28H54N6O5/c1-3-5-7-18-26(37)33-23(15-10-13-21-32-25(36)17-8-11-19-29)28(39)34-22(27(30)38)14-9-12-20-31-24(35)16-6-4-2/h22-23H,3-21,29H2,1-2H3,(H2,30,38)(H,31,35)(H,32,36)(H,33,37)(H,34,39)
InChIKeyYJTMTJWHCALYKS-UHFFFAOYSA-N
MW554.78 g/mol
LogP1.91
Rot. Bonds25

About 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide

2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide (PubChem CID 144955525) has the molecular formula C28H54N6O5 and a molecular weight of 554.78 g/mol. Its IUPAC name is 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide.

Molecular Properties

Compound Name2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
PubChem CID144955525
Molecular FormulaC28H54N6O5
Molecular Weight554.78 g/mol
Exact Mass554.42
IUPAC Name2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
SMILESCCCCCC(=O)NC(CCCCNC(=O)CCCCN)C(=O)NC(CCCCNC(=O)CCCC)C(N)=O
InChIInChI=1S/C28H54N6O5/c1-3-5-7-18-26(37)33-23(15-10-13-21-32-25(36)17-8-11-19-29)28(39)34-22(27(30)38)14-9-12-20-31-24(35)16-6-4-2/h22-23H,3-21,29H2,1-2H3,(H2,30,38)(H,31,35)(H,32,36)(H,33,37)(H,34,39)
InChIKeyYJTMTJWHCALYKS-UHFFFAOYSA-N
XLogP1.91
TPSA185.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide with MolForge

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Launch Full Analysis

Related Compounds

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
N-(7-amino-2-oxoheptan-3-yl)-6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanamide
CID 144955370
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
12-[[5-amino-2-[[5-amino-2-(decanoylamino)pentanoyl]amino]pentanoyl]amino]-N-(1,5-diamino-1-oxopentan-2-yl)dodecanamide
CID 147465259
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[6-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
CID 59050906
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
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
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
12-amino-N-[6-amino-1-[[12-[[6-amino-1-[[12-[(1,6-diamino-1-oxohexan-2-yl)amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 25144019
N-[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide
CID 73212161

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide?
The IUPAC name of 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide (CID 144955525) is 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide.
What is the SMILES notation for 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide?
The canonical SMILES for 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide is CCCCCC(=O)NC(CCCCNC(=O)CCCCN)C(=O)NC(CCCCNC(=O)CCCC)C(N)=O.
What is the InChIKey of 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide?
The InChIKey is YJTMTJWHCALYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N6O5/c1-3-5-7-18-26(37)33-23(15-10-13-21-32-25(36)17-8-11-19-29)28(39)34-22(27(30)38)14-9-12-20-31-24(35)16-6-4-2/h22-23H,3-21,29H2,1-2H3,(H2,30,38)(H,31,35)(H,32,36)(H,33,37)(H,34,39).
What are the key properties of 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide?
2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide has a molecular weight of 554.78 g/mol, XLogP of 1.91, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide is sourced from PubChem (CID 144955525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).