2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C22H33N5O7 — CID 18484103

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C22H33N5O7/c1-3-12(2)19(22(33)34)27-18(30)11-25-21(32)16(10-13-4-6-14(28)7-5-13)26-20(31)15(23)8-9-17(24)29/h4-7,12,15-16,19,28H,3,8-11,23H2,1-2H3,(H2,24,29)(H,25,32)(H,26,31)(H,27,30)(H,33,34)
InChIKeyGBNFFDOWZCYVOX-UHFFFAOYSA-N
MW479.53 g/mol
LogP-1.26
Rot. Bonds14

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 18484103) has the molecular formula C22H33N5O7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID18484103
Molecular FormulaC22H33N5O7
Molecular Weight479.53 g/mol
Exact Mass479.24
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C22H33N5O7/c1-3-12(2)19(22(33)34)27-18(30)11-25-21(32)16(10-13-4-6-14(28)7-5-13)26-20(31)15(23)8-9-17(24)29/h4-7,12,15-16,19,28H,3,8-11,23H2,1-2H3,(H2,24,29)(H,25,32)(H,26,31)(H,27,30)(H,33,34)
InChIKeyGBNFFDOWZCYVOX-UHFFFAOYSA-N
XLogP-1.26
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18484263
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18484343
2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid
CID 18484063
2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18481524
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18480735
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18481924
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19951354
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18484096
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145458621
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19952667
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 18484099
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22699883

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 18484103) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is GBNFFDOWZCYVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O7/c1-3-12(2)19(22(33)34)27-18(30)11-25-21(32)16(10-13-4-6-14(28)7-5-13)26-20(31)15(23)8-9-17(24)29/h4-7,12,15-16,19,28H,3,8-11,23H2,1-2H3,(H2,24,29)(H,25,32)(H,26,31)(H,27,30)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 479.53 g/mol, XLogP of -1.26, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18484103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).