2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C18H35N5O5 — CID 18237120

IUPAC2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H35N5O5/c1-5-10(2)14(17(26)21-12(4)18(27)28)23-16(25)13(8-6-7-9-19)22-15(24)11(3)20/h10-14H,5-9,19-20H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)
InChIKeyVROVJIIONHZXRP-UHFFFAOYSA-N
MW401.51 g/mol
LogP-0.93
Rot. Bonds13

About 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 18237120) has the molecular formula C18H35N5O5 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID18237120
Molecular FormulaC18H35N5O5
Molecular Weight401.51 g/mol
Exact Mass401.26
IUPAC Name2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H35N5O5/c1-5-10(2)14(17(26)21-12(4)18(27)28)23-16(25)13(8-6-7-9-19)22-15(24)11(3)20/h10-14H,5-9,19-20H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)
InChIKeyVROVJIIONHZXRP-UHFFFAOYSA-N
XLogP-0.93
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoic acid
CID 18295223
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18306836
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 145453607
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237124
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18237247
4-amino-5-[[1-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266245
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18237125
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18236265
(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 134825847
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 78063003
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18305990
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18304078

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 18237120) is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(C)N)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is VROVJIIONHZXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O5/c1-5-10(2)14(17(26)21-12(4)18(27)28)23-16(25)13(8-6-7-9-19)22-15(24)11(3)20/h10-14H,5-9,19-20H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28).
What are the key properties of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 401.51 g/mol, XLogP of -0.93, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 18237120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).