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

C21H28N6O6 — CID 22700916

IUPAC2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C21H28N6O6/c1-11(26-20(32)14(22)6-7-17(23)28)19(31)27-16(21(33)25-10-18(29)30)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,11,14,16,24H,6-8,10,22H2,1H3,(H2,23,28)(H,25,33)(H,26,32)(H,27,31)(H,29,30)
InChIKeyUFNHWVGHOHSDPX-UHFFFAOYSA-N
MW460.49 g/mol
LogP-1.51
Rot. Bonds12

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

2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 22700916) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
PubChem CID22700916
Molecular FormulaC21H28N6O6
Molecular Weight460.49 g/mol
Exact Mass460.21
IUPAC Name2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C21H28N6O6/c1-11(26-20(32)14(22)6-7-17(23)28)19(31)27-16(21(33)25-10-18(29)30)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,11,14,16,24H,6-8,10,22H2,1H3,(H2,23,28)(H,25,33)(H,26,32)(H,27,31)(H,29,30)
InChIKeyUFNHWVGHOHSDPX-UHFFFAOYSA-N
XLogP-1.51
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 5-1.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-[[1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262801
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18478711
4-amino-5-[[1-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262595
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18480773
4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18483614
2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid
CID 78064906
2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetic acid
CID 175767311
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262811
4-amino-5-[[1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698922
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 51037329
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18483572
2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 19942853

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (CID 22700916) is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
The InChIKey is UFNHWVGHOHSDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O6/c1-11(26-20(32)14(22)6-7-17(23)28)19(31)27-16(21(33)25-10-18(29)30)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,11,14,16,24H,6-8,10,22H2,1H3,(H2,23,28)(H,25,33)(H,26,32)(H,27,31)(H,29,30).
What are the key properties of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 460.49 g/mol, XLogP of -1.51, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 22700916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).