4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C17H28N4O8 — CID 18234864

IUPAC4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H28N4O8/c1-8(18)14(25)19-10(5-6-12(23)24)16(27)21-7-3-4-11(21)15(26)20-13(9(2)22)17(28)29/h8-11,13,22H,3-7,18H2,1-2H3,(H,19,25)(H,20,26)(H,23,24)(H,28,29)
InChIKeyABOIVKQRGUSCOQ-UHFFFAOYSA-N
MW416.43 g/mol
LogP-2.38
Rot. Bonds10

About 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 18234864) has the molecular formula C17H28N4O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID18234864
Molecular FormulaC17H28N4O8
Molecular Weight416.43 g/mol
Exact Mass416.19
IUPAC Name4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C17H28N4O8/c1-8(18)14(25)19-10(5-6-12(23)24)16(27)21-7-3-4-11(21)15(26)20-13(9(2)22)17(28)29/h8-11,13,22H,3-7,18H2,1-2H3,(H,19,25)(H,20,26)(H,23,24)(H,28,29)
InChIKeyABOIVKQRGUSCOQ-UHFFFAOYSA-N
XLogP-2.38
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 170924077
5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304585
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18238455
4-amino-5-[[4-amino-1-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263547
1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18239043
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232874
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18252414
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18264728
6-amino-2-[[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18234859
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18751380
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18256377
3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18502098

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 18234864) is 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is ABOIVKQRGUSCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O8/c1-8(18)14(25)19-10(5-6-12(23)24)16(27)21-7-3-4-11(21)15(26)20-13(9(2)22)17(28)29/h8-11,13,22H,3-7,18H2,1-2H3,(H,19,25)(H,20,26)(H,23,24)(H,28,29).
What are the key properties of 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 416.43 g/mol, XLogP of -2.38, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropanoylamino)-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 18234864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).