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

C16H25N7O6 — CID 22652237

IUPAC2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C16H25N7O6/c1-7(21-14(26)10(17)4-12(18)24)13(25)23-11(3-9-5-19-6-20-9)15(27)22-8(2)16(28)29/h5-8,10-11H,3-4,17H2,1-2H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,27)(H,23,25)(H,28,29)
InChIKeyNISQCSVLZUANQD-UHFFFAOYSA-N
MW411.42 g/mol
LogP-3.27
Rot. Bonds11

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

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (PubChem CID 22652237) has the molecular formula C16H25N7O6 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
PubChem CID22652237
Molecular FormulaC16H25N7O6
Molecular Weight411.42 g/mol
Exact Mass411.19
IUPAC Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C16H25N7O6/c1-7(21-14(26)10(17)4-12(18)24)13(25)23-11(3-9-5-19-6-20-9)15(27)22-8(2)16(28)29/h5-8,10-11H,3-4,17H2,1-2H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,27)(H,23,25)(H,28,29)
InChIKeyNISQCSVLZUANQD-UHFFFAOYSA-N
XLogP-3.27
TPSA222.39 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 5-3.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175735148
4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653283
(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-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 22652244
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22652208
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 145454145
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
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18220658
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]butanedioic acid
CID 18495828
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262618
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249713

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid (CID 22652237) is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
The InChIKey is NISQCSVLZUANQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O6/c1-7(21-14(26)10(17)4-12(18)24)13(25)23-11(3-9-5-19-6-20-9)15(27)22-8(2)16(28)29/h5-8,10-11H,3-4,17H2,1-2H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,27)(H,23,25)(H,28,29).
What are the key properties of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid?
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid has a molecular weight of 411.42 g/mol, XLogP of -3.27, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 22652237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).