2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid

C24H33N5O7 — CID 19949626

IUPAC2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H33N5O7/c1-12(2)20(23(34)27-13(3)21(32)28-18(24(35)36)8-9-19(30)31)29-22(33)16(25)10-14-11-26-17-7-5-4-6-15(14)17/h4-7,11-13,16,18,20,26H,8-10,25H2,1-3H3,(H,27,34)(H,28,32)(H,29,33)(H,30,31)(H,35,36)
InChIKeyQKJDYPRSUALNDB-UHFFFAOYSA-N
MW503.56 g/mol
LogP0.12
Rot. Bonds13

About 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 19949626) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
PubChem CID19949626
Molecular FormulaC24H33N5O7
Molecular Weight503.56 g/mol
Exact Mass503.24
IUPAC Name2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H33N5O7/c1-12(2)20(23(34)27-13(3)21(32)28-18(24(35)36)8-9-19(30)31)29-22(33)16(25)10-14-11-26-17-7-5-4-6-15(14)17/h4-7,11-13,16,18,20,26H,8-10,25H2,1-3H3,(H,27,34)(H,28,32)(H,29,33)(H,30,31)(H,35,36)
InChIKeyQKJDYPRSUALNDB-UHFFFAOYSA-N
XLogP0.12
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 50.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid
CID 19943651
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 19942355
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 19942169
2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]pentanedioic acid
CID 19944449
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 175813895
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 19944435
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 19942168
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19943365
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 19944055
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699760
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18231659
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 19944145

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid (CID 19949626) is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid is CC(NC(=O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid?
The InChIKey is QKJDYPRSUALNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7/c1-12(2)20(23(34)27-13(3)21(32)28-18(24(35)36)8-9-19(30)31)29-22(33)16(25)10-14-11-26-17-7-5-4-6-15(14)17/h4-7,11-13,16,18,20,26H,8-10,25H2,1-3H3,(H,27,34)(H,28,32)(H,29,33)(H,30,31)(H,35,36).
What are the key properties of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid?
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 503.56 g/mol, XLogP of 0.12, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 19949626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).