2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid

C15H28N6O6 — CID 22655091

IUPAC2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C15H28N6O6/c1-8(15(26)27)20-14(25)10(4-2-3-5-16)21-12(23)7-19-13(24)9(17)6-11(18)22/h8-10H,2-7,16-17H2,1H3,(H2,18,22)(H,19,24)(H,20,25)(H,21,23)(H,26,27)
InChIKeyBPLJFKJSELGMGA-UHFFFAOYSA-N
MW388.43 g/mol
LogP-3.49
Rot. Bonds13

About 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 22655091) has the molecular formula C15H28N6O6 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid
PubChem CID22655091
Molecular FormulaC15H28N6O6
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C15H28N6O6/c1-8(15(26)27)20-14(25)10(4-2-3-5-16)21-12(23)7-19-13(24)9(17)6-11(18)22/h8-10H,2-7,16-17H2,1H3,(H2,18,22)(H,19,24)(H,20,25)(H,21,23)(H,26,27)
InChIKeyBPLJFKJSELGMGA-UHFFFAOYSA-N
XLogP-3.49
TPSA219.73 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 5-3.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]hexanoyl]amino]propanoic acid
CID 22656687
(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 10184734
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]acetic acid
CID 22655098
2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoic acid
CID 22654693
2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 21259855
2-[[6-amino-2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18485756
2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoic acid
CID 19953008
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 71347794
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18305140
(4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[2-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10284369
(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 10284364
2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18303145

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid (CID 22655091) is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid is CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is BPLJFKJSELGMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O6/c1-8(15(26)27)20-14(25)10(4-2-3-5-16)21-12(23)7-19-13(24)9(17)6-11(18)22/h8-10H,2-7,16-17H2,1H3,(H2,18,22)(H,19,24)(H,20,25)(H,21,23)(H,26,27).
What are the key properties of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid?
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 388.43 g/mol, XLogP of -3.49, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 22655091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).