4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid

C21H36N6O10 — CID 59987779

IUPAC4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(N)=O)C(C)O
InChIInChI=1S/C21H36N6O10/c1-9(29)15(22)19(35)25-12(8-28)18(34)26-16(10(2)30)20(36)24-11(5-6-14(31)32)21(37)27-7-3-4-13(27)17(23)33/h9-13,15-16,28-30H,3-8,22H2,1-2H3,(H2,23,33)(H,24,36)(H,25,35)(H,26,34)(H,31,32)
InChIKeyANBZWWTVCWMOOV-UHFFFAOYSA-N
MW532.55 g/mol
LogP-5.14
Rot. Bonds14

About 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid

4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid (PubChem CID 59987779) has the molecular formula C21H36N6O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid
PubChem CID59987779
Molecular FormulaC21H36N6O10
Molecular Weight532.55 g/mol
Exact Mass532.25
IUPAC Name4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid
SMILESCC(O)C(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(N)=O)C(C)O
InChIInChI=1S/C21H36N6O10/c1-9(29)15(22)19(35)25-12(8-28)18(34)26-16(10(2)30)20(36)24-11(5-6-14(31)32)21(37)27-7-3-4-13(27)17(23)33/h9-13,15-16,28-30H,3-8,22H2,1-2H3,(H2,23,33)(H,24,36)(H,25,35)(H,26,34)(H,31,32)
InChIKeyANBZWWTVCWMOOV-UHFFFAOYSA-N
XLogP-5.14
TPSA274.71 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 5-5.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid with MolForge

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Related Compounds

1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18239043
(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)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 175725303
(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 15986199
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 51000736
(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10235409
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18260984
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19940710
(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
1-[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18224302
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 10486599
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18751019

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid (CID 59987779) is 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid is CC(O)C(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(N)=O)C(C)O.
What is the InChIKey of 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid?
The InChIKey is ANBZWWTVCWMOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O10/c1-9(29)15(22)19(35)25-12(8-28)18(34)26-16(10(2)30)20(36)24-11(5-6-14(31)32)21(37)27-7-3-4-13(27)17(23)33/h9-13,15-16,28-30H,3-8,22H2,1-2H3,(H2,23,33)(H,24,36)(H,25,35)(H,26,34)(H,31,32).
What are the key properties of 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid?
4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid has a molecular weight of 532.55 g/mol, XLogP of -5.14, 14 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 59987779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).