2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid

C24H34N6O6 — CID 19944463

IUPAC2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C24H34N6O6/c1-12(2)20(24(35)36)30-21(32)13(3)28-23(34)18(8-9-19(26)31)29-22(33)16(25)10-14-11-27-17-7-5-4-6-15(14)17/h4-7,11-13,16,18,20,27H,8-10,25H2,1-3H3,(H2,26,31)(H,28,34)(H,29,33)(H,30,32)(H,35,36)
InChIKeyNIQLUTBUUOJXEP-UHFFFAOYSA-N
MW502.57 g/mol
LogP-0.48
Rot. Bonds13

About 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid

2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 19944463) has the molecular formula C24H34N6O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid
PubChem CID19944463
Molecular FormulaC24H34N6O6
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C24H34N6O6/c1-12(2)20(24(35)36)30-21(32)13(3)28-23(34)18(8-9-19(26)31)29-22(33)16(25)10-14-11-27-17-7-5-4-6-15(14)17/h4-7,11-13,16,18,20,27H,8-10,25H2,1-3H3,(H2,26,31)(H,28,34)(H,29,33)(H,30,32)(H,35,36)
InChIKeyNIQLUTBUUOJXEP-UHFFFAOYSA-N
XLogP-0.48
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 5-0.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19944802
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 19944543
2-[[5-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19942189
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)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 14410610
5-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 19946046
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-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 19949751
5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19942098
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-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18329599
4-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 19942168

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 19944463) is 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is NIQLUTBUUOJXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6/c1-12(2)20(24(35)36)30-21(32)13(3)28-23(34)18(8-9-19(26)31)29-22(33)16(25)10-14-11-27-17-7-5-4-6-15(14)17/h4-7,11-13,16,18,20,27H,8-10,25H2,1-3H3,(H2,26,31)(H,28,34)(H,29,33)(H,30,32)(H,35,36).
What are the key properties of 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid?
2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 502.57 g/mol, XLogP of -0.48, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 19944463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).