2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid

C16H29N5O6 — CID 22700718

IUPAC2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-4-8(2)13(16(26)27)21-12(23)7-19-14(24)9(3)20-15(25)10(17)5-6-11(18)22/h8-10,13H,4-7,17H2,1-3H3,(H2,18,22)(H,19,24)(H,20,25)(H,21,23)(H,26,27)
InChIKeyZMKNWMXYVBNXQQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP-2.18
Rot. Bonds12

About 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 22700718) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid
PubChem CID22700718
Molecular FormulaC16H29N5O6
Molecular Weight387.44 g/mol
Exact Mass387.21
IUPAC Name2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-4-8(2)13(16(26)27)21-12(23)7-19-14(24)9(3)20-15(25)10(17)5-6-11(18)22/h8-10,13H,4-7,17H2,1-3H3,(H2,18,22)(H,19,24)(H,20,25)(H,21,23)(H,26,27)
InChIKeyZMKNWMXYVBNXQQ-UHFFFAOYSA-N
XLogP-2.18
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18480506
2-[[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263401
(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175935113
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480503
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263799
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22700320
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18480512
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18484103
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]propanoic acid
CID 22700749
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18479750
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 18480508
2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetic acid
CID 25264078

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid (CID 22700718) is 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is ZMKNWMXYVBNXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-4-8(2)13(16(26)27)21-12(23)7-19-14(24)9(3)20-15(25)10(17)5-6-11(18)22/h8-10,13H,4-7,17H2,1-3H3,(H2,18,22)(H,19,24)(H,20,25)(H,21,23)(H,26,27).
What are the key properties of 2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 387.44 g/mol, XLogP of -2.18, 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]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22700718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).