4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C22H30N6O7 — CID 18239647

IUPAC4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)O
InChIInChI=1S/C22H30N6O7/c1-10(23)19(31)26-15(7-12-9-25-14-6-4-3-5-13(12)14)20(32)28-18(11(2)29)21(33)27-16(22(34)35)8-17(24)30/h3-6,9-11,15-16,18,25,29H,7-8,23H2,1-2H3,(H2,24,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)
InChIKeyILJNZPHYUJRBFM-UHFFFAOYSA-N
MW490.52 g/mol
LogP-2.15
Rot. Bonds12

About 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18239647) has the molecular formula C22H30N6O7 and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
PubChem CID18239647
Molecular FormulaC22H30N6O7
Molecular Weight490.52 g/mol
Exact Mass490.22
IUPAC Name4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)O
InChIInChI=1S/C22H30N6O7/c1-10(23)19(31)26-15(7-12-9-25-14-6-4-3-5-13(12)14)20(32)28-18(11(2)29)21(33)27-16(22(34)35)8-17(24)30/h3-6,9-11,15-16,18,25,29H,7-8,23H2,1-2H3,(H2,24,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)
InChIKeyILJNZPHYUJRBFM-UHFFFAOYSA-N
XLogP-2.15
TPSA229.73 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds12
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

Analyze 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 145453689
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22659195
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19943183
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239066
4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 19941994
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19948623
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22658795
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22658808
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18260927
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236211
3-[[2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 162985807
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 18239647) is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)O.
What is the InChIKey of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is ILJNZPHYUJRBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O7/c1-10(23)19(31)26-15(7-12-9-25-14-6-4-3-5-13(12)14)20(32)28-18(11(2)29)21(33)27-16(22(34)35)8-17(24)30/h3-6,9-11,15-16,18,25,29H,7-8,23H2,1-2H3,(H2,24,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35).
What are the key properties of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 490.52 g/mol, XLogP of -2.15, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18239647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).