2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid

C17H31N5O6 — CID 22700749

IUPAC2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H31N5O6/c1-5-8(2)13(16(26)21-10(4)17(27)28)22-14(24)9(3)20-15(25)11(18)6-7-12(19)23/h8-11,13H,5-7,18H2,1-4H3,(H2,19,23)(H,20,25)(H,21,26)(H,22,24)(H,27,28)
InChIKeyQDOYHYBQWLHGOJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP-1.80
Rot. Bonds12

About 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid

2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 22700749) has the molecular formula C17H31N5O6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID22700749
Molecular FormulaC17H31N5O6
Molecular Weight401.46 g/mol
Exact Mass401.23
IUPAC Name2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H31N5O6/c1-5-8(2)13(16(26)21-10(4)17(27)28)22-14(24)9(3)20-15(25)11(18)6-7-12(19)23/h8-11,13H,5-7,18H2,1-4H3,(H2,19,23)(H,20,25)(H,21,26)(H,22,24)(H,27,28)
InChIKeyQDOYHYBQWLHGOJ-UHFFFAOYSA-N
XLogP-1.80
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18480557
4-amino-5-[[5-amino-1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265016
(2S)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145455114
2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18266036
5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22702638
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18305990
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18483483
(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 145455220
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18480752
(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455406
(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 16665430
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18479360

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid (CID 22700749) is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is QDOYHYBQWLHGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6/c1-5-8(2)13(16(26)21-10(4)17(27)28)22-14(24)9(3)20-15(25)11(18)6-7-12(19)23/h8-11,13H,5-7,18H2,1-4H3,(H2,19,23)(H,20,25)(H,21,26)(H,22,24)(H,27,28).
What are the key properties of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid?
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 401.46 g/mol, XLogP of -1.80, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 22700749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).