2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C22H31N7O8 — CID 22653008

IUPAC2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H31N7O8/c23-12(9-17(25)31)19(33)28-14(10-18(26)32)21(35)27-13(6-7-16(24)30)20(34)29-15(22(36)37)8-11-4-2-1-3-5-11/h1-5,12-15H,6-10,23H2,(H2,24,30)(H2,25,31)(H2,26,32)(H,27,35)(H,28,33)(H,29,34)(H,36,37)
InChIKeyUZQGHIMQPLNOTC-UHFFFAOYSA-N
MW521.53 g/mol
LogP-3.89
Rot. Bonds16

About 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22653008) has the molecular formula C22H31N7O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
PubChem CID22653008
Molecular FormulaC22H31N7O8
Molecular Weight521.53 g/mol
Exact Mass521.22
IUPAC Name2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H31N7O8/c23-12(9-17(25)31)19(33)28-14(10-18(26)32)21(35)27-13(6-7-16(24)30)20(34)29-15(22(36)37)8-11-4-2-1-3-5-11/h1-5,12-15H,6-10,23H2,(H2,24,30)(H2,25,31)(H2,26,32)(H,27,35)(H,28,33)(H,29,34)(H,36,37)
InChIKeyUZQGHIMQPLNOTC-UHFFFAOYSA-N
XLogP-3.89
TPSA279.89 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 5-3.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18219099
2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18479215
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15942699
2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18220552
2-[[6-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 22654706
(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 10098676
5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478875
2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18304740
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 175971131
3-amino-4-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219411
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22654626
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18477878

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 22653008) is 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is NC(=O)CCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is UZQGHIMQPLNOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O8/c23-12(9-17(25)31)19(33)28-14(10-18(26)32)21(35)27-13(6-7-16(24)30)20(34)29-15(22(36)37)8-11-4-2-1-3-5-11/h1-5,12-15H,6-10,23H2,(H2,24,30)(H2,25,31)(H2,26,32)(H,27,35)(H,28,33)(H,29,34)(H,36,37).
What are the key properties of 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 521.53 g/mol, XLogP of -3.89, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22653008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).