2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid

C20H27N5O6 — CID 18220850

IUPAC2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C20H27N5O6/c1-10(26)17(20(30)31)25-19(29)15(24-18(28)13(21)6-7-16(22)27)8-11-9-23-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,17,23,26H,6-8,21H2,1H3,(H2,22,27)(H,24,28)(H,25,29)(H,30,31)
InChIKeyCTJRFALAOYAJBX-UHFFFAOYSA-N
MW433.47 g/mol
LogP-1.26
Rot. Bonds11

About 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18220850) has the molecular formula C20H27N5O6 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18220850
Molecular FormulaC20H27N5O6
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C20H27N5O6/c1-10(26)17(20(30)31)25-19(29)15(24-18(28)13(21)6-7-16(22)27)8-11-9-23-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,17,23,26H,6-8,21H2,1H3,(H2,22,27)(H,24,28)(H,25,29)(H,30,31)
InChIKeyCTJRFALAOYAJBX-UHFFFAOYSA-N
XLogP-1.26
TPSA200.63 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(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
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
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264003
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699321
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18483773
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18478701
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18483633
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699770
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699514
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18224129
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253644
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18483531

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 18220850) is 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is CTJRFALAOYAJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6/c1-10(26)17(20(30)31)25-19(29)15(24-18(28)13(21)6-7-16(22)27)8-11-9-23-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,17,23,26H,6-8,21H2,1H3,(H2,22,27)(H,24,28)(H,25,29)(H,30,31).
What are the key properties of 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 433.47 g/mol, XLogP of -1.26, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18220850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).