6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C21H33N5O6 — CID 18748163

IUPAC6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESCC(O)C(N)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C21H33N5O6/c1-13(27)18(23)20(30)24-12-17(28)25-16(11-14-7-3-2-4-8-14)19(29)26-15(21(31)32)9-5-6-10-22/h2-4,7-8,13,15-16,18,27H,5-6,9-12,22-23H2,1H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyWBLYLCWMRIWWRR-UHFFFAOYSA-N
MW451.52 g/mol
LogP-1.76
Rot. Bonds14

About 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 18748163) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
PubChem CID18748163
Molecular FormulaC21H33N5O6
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Name6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESCC(O)C(N)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C21H33N5O6/c1-13(27)18(23)20(30)24-12-17(28)25-16(11-14-7-3-2-4-8-14)19(29)26-15(21(31)32)9-5-6-10-22/h2-4,7-8,13,15-16,18,27H,5-6,9-12,22-23H2,1H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyWBLYLCWMRIWWRR-UHFFFAOYSA-N
XLogP-1.76
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 5-1.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
CID 11614949
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18487770
5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18749754
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18749752
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18750517
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 10746622
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18237093
2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18745329
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18750538
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18747965
6-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]propanoylamino]hexanoic acid
CID 18747903
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 18748163) is 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is CC(O)C(N)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The InChIKey is WBLYLCWMRIWWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O6/c1-13(27)18(23)20(30)24-12-17(28)25-16(11-14-7-3-2-4-8-14)19(29)26-15(21(31)32)9-5-6-10-22/h2-4,7-8,13,15-16,18,27H,5-6,9-12,22-23H2,1H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32).
What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 451.52 g/mol, XLogP of -1.76, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18748163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).