2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid

C20H34N6O5 — CID 18302091

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)O)C(C)C
InChIInChI=1S/C20H34N6O5/c1-10(2)6-14(21)17(27)26-16(11(3)4)19(29)25-15(7-13-8-22-9-23-13)18(28)24-12(5)20(30)31/h8-12,14-16H,6-7,21H2,1-5H3,(H,22,23)(H,24,28)(H,25,29)(H,26,27)(H,30,31)
InChIKeySDIONPVSYKPGBZ-UHFFFAOYSA-N
MW438.53 g/mol
LogP-0.46
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (PubChem CID 18302091) has the molecular formula C20H34N6O5 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
PubChem CID18302091
Molecular FormulaC20H34N6O5
Molecular Weight438.53 g/mol
Exact Mass438.26
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)O)C(C)C
InChIInChI=1S/C20H34N6O5/c1-10(2)6-14(21)17(27)26-16(11(3)4)19(29)25-15(7-13-8-22-9-23-13)18(28)24-12(5)20(30)31/h8-12,14-16H,6-7,21H2,1-5H3,(H,22,23)(H,24,28)(H,25,29)(H,26,27)(H,30,31)
InChIKeySDIONPVSYKPGBZ-UHFFFAOYSA-N
XLogP-0.46
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 22706014
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22705719
(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
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 22705629
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 145456436
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 22702628
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18497009
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18300509
2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18298903
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]propanoic acid
CID 22705839
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101040131

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (CID 18302091) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The InChIKey is SDIONPVSYKPGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O5/c1-10(2)6-14(21)17(27)26-16(11(3)4)19(29)25-15(7-13-8-22-9-23-13)18(28)24-12(5)20(30)31/h8-12,14-16H,6-7,21H2,1-5H3,(H,22,23)(H,24,28)(H,25,29)(H,26,27)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid has a molecular weight of 438.53 g/mol, XLogP of -0.46, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18302091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).