2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid

C24H36N6O6 — CID 19948641

IUPAC2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)O
InChIInChI=1S/C24H36N6O6/c1-13(24(35)36)28-22(33)19(9-5-6-10-25)29-23(34)20(14(2)31)30-21(32)17(26)11-15-12-27-18-8-4-3-7-16(15)18/h3-4,7-8,12-14,17,19-20,27,31H,5-6,9-11,25-26H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)
InChIKeyJQGHBWUWMPHCAY-UHFFFAOYSA-N
MW504.59 g/mol
LogP-0.89
Rot. Bonds14

About 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 19948641) has the molecular formula C24H36N6O6 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
PubChem CID19948641
Molecular FormulaC24H36N6O6
Molecular Weight504.59 g/mol
Exact Mass504.27
IUPAC Name2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)O
InChIInChI=1S/C24H36N6O6/c1-13(24(35)36)28-22(33)19(9-5-6-10-25)29-23(34)20(14(2)31)30-21(32)17(26)11-15-12-27-18-8-4-3-7-16(15)18/h3-4,7-8,12-14,17,19-20,27,31H,5-6,9-11,25-26H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)
InChIKeyJQGHBWUWMPHCAY-UHFFFAOYSA-N
XLogP-0.89
TPSA212.66 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 5-0.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 19946759
2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 19942288
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoic acid
CID 19946256
2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 19946757
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 19949952
4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 19943482
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 19946355
6-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18744230
2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 19943082
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid
CID 19942370
(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 175693538
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 19949552

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid (CID 19948641) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid is CC(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is JQGHBWUWMPHCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O6/c1-13(24(35)36)28-22(33)19(9-5-6-10-25)29-23(34)20(14(2)31)30-21(32)17(26)11-15-12-27-18-8-4-3-7-16(15)18/h3-4,7-8,12-14,17,19-20,27,31H,5-6,9-11,25-26H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36).
What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid?
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 504.59 g/mol, XLogP of -0.89, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 19948641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).