2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid

C26H31N5O5 — CID 18239341

IUPAC2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H31N5O5/c1-15(27)23(32)30-21(13-18-14-28-20-11-7-6-10-19(18)20)25(34)29-16(2)24(33)31-22(26(35)36)12-17-8-4-3-5-9-17/h3-11,14-16,21-22,28H,12-13,27H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)
InChIKeyCQWSOXXNXZDKPP-UHFFFAOYSA-N
MW493.56 g/mol
LogP0.86
Rot. Bonds11

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

2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 18239341) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
PubChem CID18239341
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
SMILESCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H31N5O5/c1-15(27)23(32)30-21(13-18-14-28-20-11-7-6-10-19(18)20)25(34)29-16(2)24(33)31-22(26(35)36)12-17-8-4-3-5-9-17/h3-11,14-16,21-22,28H,12-13,27H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)
InChIKeyCQWSOXXNXZDKPP-UHFFFAOYSA-N
XLogP0.86
TPSA166.41 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66559192
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18234127
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 175757364
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18742319
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238109
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18239600
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18254838
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 145458227
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19950363
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71379758
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 19955189

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid (CID 18239341) is 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid is CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is CQWSOXXNXZDKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-15(27)23(32)30-21(13-18-14-28-20-11-7-6-10-19(18)20)25(34)29-16(2)24(33)31-22(26(35)36)12-17-8-4-3-5-9-17/h3-11,14-16,21-22,28H,12-13,27H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36).
What are the key properties of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 493.56 g/mol, XLogP of 0.86, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 18239341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).