1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C16H27N5O7 — CID 18482768

IUPAC1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H27N5O7/c1-8(15(26)21-6-2-3-11(21)16(27)28)19-14(25)10(7-22)20-13(24)9(17)4-5-12(18)23/h8-11,22H,2-7,17H2,1H3,(H2,18,23)(H,19,25)(H,20,24)(H,27,28)
InChIKeyYLDIVGHUTKKKEN-UHFFFAOYSA-N
MW401.42 g/mol
LogP-3.36
Rot. Bonds10

About 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18482768) has the molecular formula C16H27N5O7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18482768
Molecular FormulaC16H27N5O7
Molecular Weight401.42 g/mol
Exact Mass401.19
IUPAC Name1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H27N5O7/c1-8(15(26)21-6-2-3-11(21)16(27)28)19-14(25)10(7-22)20-13(24)9(17)4-5-12(18)23/h8-11,22H,2-7,17H2,1H3,(H2,18,23)(H,19,25)(H,20,24)(H,27,28)
InChIKeyYLDIVGHUTKKKEN-UHFFFAOYSA-N
XLogP-3.36
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 5-3.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18478379
1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 22698710
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 46868962
1-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18242920
(2R)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455026
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18484488
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18478499
1-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22701582
(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 175832015
(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 175900938
1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18265169
1-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18479096

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 18482768) is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YLDIVGHUTKKKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O7/c1-8(15(26)21-6-2-3-11(21)16(27)28)19-14(25)10(7-22)20-13(24)9(17)4-5-12(18)23/h8-11,22H,2-7,17H2,1H3,(H2,18,23)(H,19,25)(H,20,24)(H,27,28).
What are the key properties of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of -3.36, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18482768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).