2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid

C18H26N8O6 — CID 18498766

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H26N8O6/c1-9(18(31)32)24-16(29)13(3-11-5-21-8-23-11)25-17(30)14(6-27)26-15(28)12(19)2-10-4-20-7-22-10/h4-5,7-9,12-14,27H,2-3,6,19H2,1H3,(H,20,22)(H,21,23)(H,24,29)(H,25,30)(H,26,28)(H,31,32)
InChIKeyCPSQCPAYZNJTHI-UHFFFAOYSA-N
MW450.46 g/mol
LogP-3.20
Rot. Bonds12

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (PubChem CID 18498766) has the molecular formula C18H26N8O6 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
PubChem CID18498766
Molecular FormulaC18H26N8O6
Molecular Weight450.46 g/mol
Exact Mass450.20
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H26N8O6/c1-9(18(31)32)24-16(29)13(3-11-5-21-8-23-11)25-17(30)14(6-27)26-15(28)12(19)2-10-4-20-7-22-10/h4-5,7-9,12-14,27H,2-3,6,19H2,1H3,(H,20,22)(H,21,23)(H,24,29)(H,25,30)(H,26,28)(H,31,32)
InChIKeyCPSQCPAYZNJTHI-UHFFFAOYSA-N
XLogP-3.20
TPSA228.21 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 5-3.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265927
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454441
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249857
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18493889
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 175857260
2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
CID 18498826
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18221411
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18498610
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18235916
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18496039
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252497
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455385

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (CID 18498766) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The InChIKey is CPSQCPAYZNJTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O6/c1-9(18(31)32)24-16(29)13(3-11-5-21-8-23-11)25-17(30)14(6-27)26-15(28)12(19)2-10-4-20-7-22-10/h4-5,7-9,12-14,27H,2-3,6,19H2,1H3,(H,20,22)(H,21,23)(H,24,29)(H,25,30)(H,26,28)(H,31,32).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid has a molecular weight of 450.46 g/mol, XLogP of -3.20, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18498766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).