1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

C17H28N4O7 — CID 14539788

IUPAC1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(O)C(N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H28N4O7/c1-9(23)13(18)16(26)20-6-2-4-11(20)14(24)19-10(8-22)15(25)21-7-3-5-12(21)17(27)28/h9-13,22-23H,2-8,18H2,1H3,(H,19,24)(H,27,28)
InChIKeyRTHIXWGHVPOICE-UHFFFAOYSA-N
MW400.43 g/mol
LogP-2.76
Rot. Bonds7

About 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14539788) has the molecular formula C17H28N4O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14539788
Molecular FormulaC17H28N4O7
Molecular Weight400.43 g/mol
Exact Mass400.20
IUPAC Name1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(O)C(N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H28N4O7/c1-9(23)13(18)16(26)20-6-2-4-11(20)14(24)19-10(8-22)15(25)21-7-3-5-12(21)17(27)28/h9-13,22-23H,2-8,18H2,1H3,(H,19,24)(H,27,28)
InChIKeyRTHIXWGHVPOICE-UHFFFAOYSA-N
XLogP-2.76
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-2.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175735293
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18751000
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18490552
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18260385
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18751019
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18751380
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 118709853
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18232493
(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)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 53327129
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10011080
(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 170924077

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 14539788) is 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is CC(O)C(N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RTHIXWGHVPOICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O7/c1-9(23)13(18)16(26)20-6-2-4-11(20)14(24)19-10(8-22)15(25)21-7-3-5-12(21)17(27)28/h9-13,22-23H,2-8,18H2,1H3,(H,19,24)(H,27,28).
What are the key properties of 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of -2.76, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14539788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).