2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C22H30N6O7 — CID 19944770

IUPAC2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C22H30N6O7/c1-11(29)19(22(35)26-10-18(31)32)28-21(34)16(6-7-17(24)30)27-20(33)14(23)8-12-9-25-15-5-3-2-4-13(12)15/h2-5,9,11,14,16,19,25,29H,6-8,10,23H2,1H3,(H2,24,30)(H,26,35)(H,27,33)(H,28,34)(H,31,32)
InChIKeyWAPWAZDDWGVJGO-UHFFFAOYSA-N
MW490.52 g/mol
LogP-2.15
Rot. Bonds13

About 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 19944770) has the molecular formula C22H30N6O7 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
PubChem CID19944770
Molecular FormulaC22H30N6O7
Molecular Weight490.52 g/mol
Exact Mass490.22
IUPAC Name2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C22H30N6O7/c1-11(29)19(22(35)26-10-18(31)32)28-21(34)16(6-7-17(24)30)27-20(33)14(23)8-12-9-25-15-5-3-2-4-13(12)15/h2-5,9,11,14,16,19,25,29H,6-8,10,23H2,1H3,(H2,24,30)(H,26,35)(H,27,33)(H,28,34)(H,31,32)
InChIKeyWAPWAZDDWGVJGO-UHFFFAOYSA-N
XLogP-2.15
TPSA229.73 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 5-2.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 19944371
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19944370
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 145458497
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 19949948
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 19944690
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19948347
(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 25211426
2-[[5-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 19946561
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19948538
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19944251
2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19948549
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18483500

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 19944770) is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The InChIKey is WAPWAZDDWGVJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O7/c1-11(29)19(22(35)26-10-18(31)32)28-21(34)16(6-7-17(24)30)27-20(33)14(23)8-12-9-25-15-5-3-2-4-13(12)15/h2-5,9,11,14,16,19,25,29H,6-8,10,23H2,1H3,(H2,24,30)(H,26,35)(H,27,33)(H,28,34)(H,31,32).
What are the key properties of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 490.52 g/mol, XLogP of -2.15, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 19944770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).