4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid

C30H39NO11 — CID 123188755

IUPAC4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)OCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C30H39NO11/c1-18(29(39)40-13-14-41-30-28(38)27(37)26(36)23(17-32)42-30)15-22(31-24(33)11-12-25(34)35)16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,18,22-23,26-28,30,32,36-38H,11-17H2,1H3,(H,31,33)(H,34,35)
InChIKeyMXBZPLIAUNEOBY-UHFFFAOYSA-N
MW589.64 g/mol
LogP0.63
Rot. Bonds15

About 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid

4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 123188755) has the molecular formula C30H39NO11 and a molecular weight of 589.64 g/mol. Its IUPAC name is 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID123188755
Molecular FormulaC30H39NO11
Molecular Weight589.64 g/mol
Exact Mass589.25
IUPAC Name4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)OCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C30H39NO11/c1-18(29(39)40-13-14-41-30-28(38)27(37)26(36)23(17-32)42-30)15-22(31-24(33)11-12-25(34)35)16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,18,22-23,26-28,30,32,36-38H,11-17H2,1H3,(H,31,33)(H,34,35)
InChIKeyMXBZPLIAUNEOBY-UHFFFAOYSA-N
XLogP0.63
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
4-[[(4S)-5-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68753820
(2S)-2-[[4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 139368435
(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid
CID 68752507
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid
CID 167530057
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
ethyl (2R,4S)-4-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356
(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 139368417
ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 57204865
ethyl (2R,4S)-4-[[(6R)-6-acetyl-8-methyl-4-oxononanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159622415
2,2,3,3-tetradeuterio-4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 129010205

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid (CID 123188755) is 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid is CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)OCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MXBZPLIAUNEOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO11/c1-18(29(39)40-13-14-41-30-28(38)27(37)26(36)23(17-32)42-30)15-22(31-24(33)11-12-25(34)35)16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,18,22-23,26-28,30,32,36-38H,11-17H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid?
4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 589.64 g/mol, XLogP of 0.63, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123188755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).