2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid

C18H28N4O9 — CID 22698183

IUPAC2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H28N4O9/c1-9(15(27)21-11(18(30)31)5-7-14(25)26)20-16(28)12-3-2-8-22(12)17(29)10(19)4-6-13(23)24/h9-12H,2-8,19H2,1H3,(H,20,28)(H,21,27)(H,23,24)(H,25,26)(H,30,31)
InChIKeyAJRCYVZBMLRZAE-UHFFFAOYSA-N
MW444.44 g/mol
LogP-1.89
Rot. Bonds12

About 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid

2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid (PubChem CID 22698183) has the molecular formula C18H28N4O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
PubChem CID22698183
Molecular FormulaC18H28N4O9
Molecular Weight444.44 g/mol
Exact Mass444.19
IUPAC Name2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H28N4O9/c1-9(15(27)21-11(18(30)31)5-7-14(25)26)20-16(28)12-3-2-8-22(12)17(29)10(19)4-6-13(23)24/h9-12H,2-8,19H2,1H3,(H,20,28)(H,21,27)(H,23,24)(H,25,26)(H,30,31)
InChIKeyAJRCYVZBMLRZAE-UHFFFAOYSA-N
XLogP-1.89
TPSA216.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 18238137
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698283
5-amino-2-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18299943
6-amino-2-[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid
CID 18252100
4-amino-5-[2-[[4-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698224
4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698282
4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698250
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18260076
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18252414
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698558
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid (CID 22698183) is 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid is CC(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid?
The InChIKey is AJRCYVZBMLRZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O9/c1-9(15(27)21-11(18(30)31)5-7-14(25)26)20-16(28)12-3-2-8-22(12)17(29)10(19)4-6-13(23)24/h9-12H,2-8,19H2,1H3,(H,20,28)(H,21,27)(H,23,24)(H,25,26)(H,30,31).
What are the key properties of 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid?
2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 444.44 g/mol, XLogP of -1.89, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 22698183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).