4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C22H30N6O10 — CID 22699816

IUPAC4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H30N6O10/c23-12(5-6-18(32)33)19(34)26-13(7-10-1-3-11(29)4-2-10)20(35)27-14(8-16(24)30)21(36)28-15(22(37)38)9-17(25)31/h1-4,12-15,29H,5-9,23H2,(H2,24,30)(H2,25,31)(H,26,34)(H,27,35)(H,28,36)(H,32,33)(H,37,38)
InChIKeyFPUMTBUZZDTGQT-UHFFFAOYSA-N
MW538.51 g/mol
LogP-3.58
Rot. Bonds16

About 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22699816) has the molecular formula C22H30N6O10 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22699816
Molecular FormulaC22H30N6O10
Molecular Weight538.51 g/mol
Exact Mass538.20
IUPAC Name4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C22H30N6O10/c23-12(5-6-18(32)33)19(34)26-13(7-10-1-3-11(29)4-2-10)20(35)27-14(8-16(24)30)21(36)28-15(22(37)38)9-17(25)31/h1-4,12-15,29H,5-9,23H2,(H2,24,30)(H2,25,31)(H,26,34)(H,27,35)(H,28,36)(H,32,33)(H,37,38)
InChIKeyFPUMTBUZZDTGQT-UHFFFAOYSA-N
XLogP-3.58
TPSA294.33 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 5-3.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699876
(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175711201
4-amino-2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 18484016
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18477930
2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18220465
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 22699837
4-amino-5-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699994
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700154
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700533
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18484319
2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid
CID 22659362

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22699816) is 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(=O)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FPUMTBUZZDTGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O10/c23-12(5-6-18(32)33)19(34)26-13(7-10-1-3-11(29)4-2-10)20(35)27-14(8-16(24)30)21(36)28-15(22(37)38)9-17(25)31/h1-4,12-15,29H,5-9,23H2,(H2,24,30)(H2,25,31)(H,26,34)(H,27,35)(H,28,36)(H,32,33)(H,37,38).
What are the key properties of 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 538.51 g/mol, XLogP of -3.58, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22699816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).