4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C22H31N5O9 — CID 18263528

IUPAC4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H31N5O9/c1-11(28)18(22(35)36)27-21(34)14(9-12-5-3-2-4-6-12)26-20(33)15(10-16(24)29)25-19(32)13(23)7-8-17(30)31/h2-6,11,13-15,18,28H,7-10,23H2,1H3,(H2,24,29)(H,25,32)(H,26,33)(H,27,34)(H,30,31)(H,35,36)
InChIKeyINKZQOVOODESEO-UHFFFAOYSA-N
MW509.52 g/mol
LogP-2.78
Rot. Bonds15

About 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18263528) has the molecular formula C22H31N5O9 and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18263528
Molecular FormulaC22H31N5O9
Molecular Weight509.52 g/mol
Exact Mass509.21
IUPAC Name4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H31N5O9/c1-11(28)18(22(35)36)27-21(34)14(9-12-5-3-2-4-6-12)26-20(33)15(10-16(24)29)25-19(32)13(23)7-8-17(30)31/h2-6,11,13-15,18,28H,7-10,23H2,1H3,(H2,24,29)(H,25,32)(H,26,33)(H,27,34)(H,30,31)(H,35,36)
InChIKeyINKZQOVOODESEO-UHFFFAOYSA-N
XLogP-2.78
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 5-2.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263923
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698851
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700447
4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657341
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18307506
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 22699238
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18482014
4-amino-5-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700225
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22698104
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 19955228
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18482051
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697883

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18263528) is 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is INKZQOVOODESEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O9/c1-11(28)18(22(35)36)27-21(34)14(9-12-5-3-2-4-6-12)26-20(33)15(10-16(24)29)25-19(32)13(23)7-8-17(30)31/h2-6,11,13-15,18,28H,7-10,23H2,1H3,(H2,24,29)(H,25,32)(H,26,33)(H,27,34)(H,30,31)(H,35,36).
What are the key properties of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 509.52 g/mol, XLogP of -2.78, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).