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

C18H30N6O5 — CID 18496623

IUPAC2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H30N6O5/c1-9(2)5-14(24-16(26)13(19)6-12-7-20-8-21-12)17(27)22-10(3)15(25)23-11(4)18(28)29/h7-11,13-14H,5-6,19H2,1-4H3,(H,20,21)(H,22,27)(H,23,25)(H,24,26)(H,28,29)
InChIKeyXNFRSWIZBRETPO-UHFFFAOYSA-N
MW410.48 g/mol
LogP-1.10
Rot. Bonds11

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

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid (PubChem CID 18496623) has the molecular formula C18H30N6O5 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid
PubChem CID18496623
Molecular FormulaC18H30N6O5
Molecular Weight410.48 g/mol
Exact Mass410.23
IUPAC Name2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H30N6O5/c1-9(2)5-14(24-16(26)13(19)6-12-7-20-8-21-12)17(27)22-10(3)15(25)23-11(4)18(28)29/h7-11,13-14H,5-6,19H2,1-4H3,(H,20,21)(H,22,27)(H,23,25)(H,24,26)(H,28,29)
InChIKeyXNFRSWIZBRETPO-UHFFFAOYSA-N
XLogP-1.10
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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]propanoylamino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18492838
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145455737
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18492700
5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18496629
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
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18500215
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 22705629
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
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18496027
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266433
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18492693

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid (CID 18496623) is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid is CC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid?
The InChIKey is XNFRSWIZBRETPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O5/c1-9(2)5-14(24-16(26)13(19)6-12-7-20-8-21-12)17(27)22-10(3)15(25)23-11(4)18(28)29/h7-11,13-14H,5-6,19H2,1-4H3,(H,20,21)(H,22,27)(H,23,25)(H,24,26)(H,28,29).
What are the key properties of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid?
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 410.48 g/mol, XLogP of -1.10, 11 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-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 18496623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).