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

C15H23N7O6 — CID 22652244

IUPAC2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C15H23N7O6/c1-7(21-14(27)9(16)3-11(17)23)13(26)22-10(2-8-4-18-6-20-8)15(28)19-5-12(24)25/h4,6-7,9-10H,2-3,5,16H2,1H3,(H2,17,23)(H,18,20)(H,19,28)(H,21,27)(H,22,26)(H,24,25)
InChIKeyJGHJZNRGCSKIAV-UHFFFAOYSA-N
MW397.39 g/mol
LogP-3.65
Rot. Bonds11

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

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (PubChem CID 22652244) has the molecular formula C15H23N7O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
PubChem CID22652244
Molecular FormulaC15H23N7O6
Molecular Weight397.39 g/mol
Exact Mass397.17
IUPAC Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C15H23N7O6/c1-7(21-14(27)9(16)3-11(17)23)13(26)22-10(2-8-4-18-6-20-8)15(28)19-5-12(24)25/h4,6-7,9-10H,2-3,5,16H2,1H3,(H2,17,23)(H,18,20)(H,19,28)(H,21,27)(H,22,26)(H,24,25)
InChIKeyJGHJZNRGCSKIAV-UHFFFAOYSA-N
XLogP-3.65
TPSA222.39 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 5-3.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-amino-4-[[1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246674
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 22652237
(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
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]acetic acid
CID 18495832
5-(carboxymethylamino)-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 22655377
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
2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18221261
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 22656634
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18257722
3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249066
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11520181
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22652208

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]acetic acid?
The IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (CID 22652244) is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid is CC(NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?
The InChIKey is JGHJZNRGCSKIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O6/c1-7(21-14(27)9(16)3-11(17)23)13(26)22-10(2-8-4-18-6-20-8)15(28)19-5-12(24)25/h4,6-7,9-10H,2-3,5,16H2,1H3,(H2,17,23)(H,18,20)(H,19,28)(H,21,27)(H,22,26)(H,24,25).
What are the key properties of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid has a molecular weight of 397.39 g/mol, XLogP of -3.65, 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]acetic acid is sourced from PubChem (CID 22652244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).