1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C16H27N5O7 — CID 22658473

IUPAC1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H27N5O7/c1-7(15(26)21-5-3-4-10(21)16(27)28)19-14(25)12(8(2)22)20-13(24)9(17)6-11(18)23/h7-10,12,22H,3-6,17H2,1-2H3,(H2,18,23)(H,19,25)(H,20,24)(H,27,28)
InChIKeyTVVQRNYBXUSXAH-UHFFFAOYSA-N
MW401.42 g/mol
LogP-3.37
Rot. Bonds9

About 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22658473) has the molecular formula C16H27N5O7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22658473
Molecular FormulaC16H27N5O7
Molecular Weight401.42 g/mol
Exact Mass401.19
IUPAC Name1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H27N5O7/c1-7(15(26)21-5-3-4-10(21)16(27)28)19-14(25)12(8(2)22)20-13(24)9(17)6-11(18)23/h7-10,12,22H,3-6,17H2,1-2H3,(H2,18,23)(H,19,25)(H,20,24)(H,27,28)
InChIKeyTVVQRNYBXUSXAH-UHFFFAOYSA-N
XLogP-3.37
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 5-3.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22659671
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19940471
(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-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 22658733
(2R)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456526
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22656880
(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10129696
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175725512
1-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22652291
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 11684294
4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22652358
1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18219021

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 22658473) is 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TVVQRNYBXUSXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O7/c1-7(15(26)21-5-3-4-10(21)16(27)28)19-14(25)12(8(2)22)20-13(24)9(17)6-11(18)23/h7-10,12,22H,3-6,17H2,1-2H3,(H2,18,23)(H,19,25)(H,20,24)(H,27,28).
What are the key properties of 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of -3.37, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22658473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).