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

C28H35N5O10 — CID 18484319

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C28H35N5O10/c29-19(9-11-23(30)36)25(39)32-21(13-15-1-5-17(34)6-2-15)27(41)33-22(14-16-3-7-18(35)8-4-16)26(40)31-20(28(42)43)10-12-24(37)38/h1-8,19-22,34-35H,9-14,29H2,(H2,30,36)(H,31,40)(H,32,39)(H,33,41)(H,37,38)(H,42,43)
InChIKeyJQNSCNOIAIHYKJ-UHFFFAOYSA-N
MW601.61 g/mol
LogP-1.12
Rot. Bonds17

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (PubChem CID 18484319) has the molecular formula C28H35N5O10 and a molecular weight of 601.61 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
PubChem CID18484319
Molecular FormulaC28H35N5O10
Molecular Weight601.61 g/mol
Exact Mass601.24
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C28H35N5O10/c29-19(9-11-23(30)36)25(39)32-21(13-15-1-5-17(34)6-2-15)27(41)33-22(14-16-3-7-18(35)8-4-16)26(40)31-20(28(42)43)10-12-24(37)38/h1-8,19-22,34-35H,9-14,29H2,(H2,30,36)(H,31,40)(H,32,39)(H,33,41)(H,37,38)(H,42,43)
InChIKeyJQNSCNOIAIHYKJ-UHFFFAOYSA-N
XLogP-1.12
TPSA271.47 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 5-1.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18477930
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698144
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18483119
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699780
4-amino-5-[[5-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265113
4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18478083
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18484092
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18484332
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18220577
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]acetyl]amino]pentanedioic acid
CID 18484099
5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479080

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (CID 18484319) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is NC(=O)CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
The InChIKey is JQNSCNOIAIHYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O10/c29-19(9-11-23(30)36)25(39)32-21(13-15-1-5-17(34)6-2-15)27(41)33-22(14-16-3-7-18(35)8-4-16)26(40)31-20(28(42)43)10-12-24(37)38/h1-8,19-22,34-35H,9-14,29H2,(H2,30,36)(H,31,40)(H,32,39)(H,33,41)(H,37,38)(H,42,43).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid has a molecular weight of 601.61 g/mol, XLogP of -1.12, 17 rotatable bonds, 9 hydrogen bond donors, and 9 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-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18484319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).