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

C23H35N5O8 — CID 18484263

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C23H35N5O8/c1-3-12(2)19(23(35)36)28-22(34)17(11-29)27-21(33)16(10-13-4-6-14(30)7-5-13)26-20(32)15(24)8-9-18(25)31/h4-7,12,15-17,19,29-30H,3,8-11,24H2,1-2H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36)
InChIKeyBBNYQPQUMMLSBU-UHFFFAOYSA-N
MW509.56 g/mol
LogP-1.90
Rot. Bonds15

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18484263) has the molecular formula C23H35N5O8 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID18484263
Molecular FormulaC23H35N5O8
Molecular Weight509.56 g/mol
Exact Mass509.25
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C23H35N5O8/c1-3-12(2)19(23(35)36)28-22(34)17(11-29)27-21(33)16(10-13-4-6-14(30)7-5-13)26-20(32)15(24)8-9-18(25)31/h4-7,12,15-17,19,29-30H,3,8-11,24H2,1-2H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36)
InChIKeyBBNYQPQUMMLSBU-UHFFFAOYSA-N
XLogP-1.90
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 5-1.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18480735
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 56643765
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18481924
2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18481524
(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-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18484103
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-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22699883
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18483129
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18220814

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (CID 18484263) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CO)NC(=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]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is BBNYQPQUMMLSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O8/c1-3-12(2)19(23(35)36)28-22(34)17(11-29)27-21(33)16(10-13-4-6-14(30)7-5-13)26-20(32)15(24)8-9-18(25)31/h4-7,12,15-17,19,29-30H,3,8-11,24H2,1-2H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,34)(H,35,36).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 509.56 g/mol, XLogP of -1.90, 15 rotatable bonds, 8 hydrogen bond donors, and 8 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]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18484263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).