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

C27H31N5O4 — CID 18232551

IUPAC2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H31N5O4/c1-15(2)24(28)26(34)31-22(11-16-13-29-20-9-5-3-7-18(16)20)25(33)32-23(27(35)36)12-17-14-30-21-10-6-4-8-19(17)21/h3-10,13-15,22-24,29-30H,11-12,28H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyHOZAIQIEJTWWDG-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.47
Rot. Bonds10

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

2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18232551) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18232551
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H31N5O4/c1-15(2)24(28)26(34)31-22(11-16-13-29-20-9-5-3-7-18(16)20)25(33)32-23(27(35)36)12-17-14-30-21-10-6-4-8-19(17)21/h3-10,13-15,22-24,29-30H,11-12,28H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyHOZAIQIEJTWWDG-UHFFFAOYSA-N
XLogP2.47
TPSA153.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10199409
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18232552
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 11965533
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145459055
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18745453
2-amino-N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]-3-methylbutanamide
CID 172572084
(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-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19941211
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18224266
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239425
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238886

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18232551) is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HOZAIQIEJTWWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-15(2)24(28)26(34)31-22(11-16-13-29-20-9-5-3-7-18(16)20)25(33)32-23(27(35)36)12-17-14-30-21-10-6-4-8-19(17)21/h3-10,13-15,22-24,29-30H,11-12,28H2,1-2H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 489.58 g/mol, XLogP of 2.47, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18232551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).