3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid

C36H37Cl2N3O9 — CID 20732524

IUPAC3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
SMILESCC(C)C(NC(=O)CCc1ccc(O)cc1)C1=NOC(Cc2ccccc2)(C(=O)NC(CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C36H37Cl2N3O9/c1-21(2)33(40-30(44)16-13-22-11-14-24(42)15-12-22)28-19-36(50-41-28,18-23-7-4-3-5-8-23)35(48)39-27(17-31(45)46)29(43)20-49-34(47)32-25(37)9-6-10-26(32)38/h3-12,14-15,21,27,33,42H,13,16-20H2,1-2H3,(H,39,48)(H,40,44)(H,45,46)
InChIKeyPTYFHOXTRNFZCA-UHFFFAOYSA-N
MW726.61 g/mol
LogP4.92
Rot. Bonds16

About 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid

3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid (PubChem CID 20732524) has the molecular formula C36H37Cl2N3O9 and a molecular weight of 726.61 g/mol. Its IUPAC name is 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
PubChem CID20732524
Molecular FormulaC36H37Cl2N3O9
Molecular Weight726.61 g/mol
Exact Mass725.19
IUPAC Name3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
SMILESCC(C)C(NC(=O)CCc1ccc(O)cc1)C1=NOC(Cc2ccccc2)(C(=O)NC(CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C36H37Cl2N3O9/c1-21(2)33(40-30(44)16-13-22-11-14-24(42)15-12-22)28-19-36(50-41-28,18-23-7-4-3-5-8-23)35(48)39-27(17-31(45)46)29(43)20-49-34(47)32-25(37)9-6-10-26(32)38/h3-12,14-15,21,27,33,42H,13,16-20H2,1-2H3,(H,39,48)(H,40,44)(H,45,46)
InChIKeyPTYFHOXTRNFZCA-UHFFFAOYSA-N
XLogP4.92
TPSA180.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.61
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid with MolForge

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Related Compounds

(3S)-3-[[(5R)-5-benzyl-3-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 163764310
5-(2,6-dichlorobenzoyl)oxy-3-[[5-methyl-3-[2-methyl-1-(naphthalene-1-carbonylamino)propyl]-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
CID 22712244
3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
CID 20732519
(3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 91362945
(3S)-3-[[5-benzyl-3-[2-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid
CID 23376879
(3S)-3-[[5-benzyl-3-[(1S)-2-methyl-1-(quinoline-8-carbonylamino)propyl]-2H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 90732679
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorobenzoyl)oxypentanoic acid
CID 10394403
3-[(1S)-2-methyl-1-(quinoline-2-carbonylamino)propyl]-N-[(3S)-2-oxo-1-phenoxypentan-3-yl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carboxamide
CID 142052404
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 58357182
methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate
CID 163398843
(3S)-6-(2,6-dichlorophenyl)-3-[[3-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,6-dioxohexanoic acid
CID 172865483
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800

Frequently Asked Questions

What is the IUPAC name of 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
The IUPAC name of 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid (CID 20732524) is 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid.
What is the SMILES notation for 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
The canonical SMILES for 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid is CC(C)C(NC(=O)CCc1ccc(O)cc1)C1=NOC(Cc2ccccc2)(C(=O)NC(CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1.
What is the InChIKey of 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
The InChIKey is PTYFHOXTRNFZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N3O9/c1-21(2)33(40-30(44)16-13-22-11-14-24(42)15-12-22)28-19-36(50-41-28,18-23-7-4-3-5-8-23)35(48)39-27(17-31(45)46)29(43)20-49-34(47)32-25(37)9-6-10-26(32)38/h3-12,14-15,21,27,33,42H,13,16-20H2,1-2H3,(H,39,48)(H,40,44)(H,45,46).
What are the key properties of 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid has a molecular weight of 726.61 g/mol, XLogP of 4.92, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-benzyl-3-[1-[3-(4-hydroxyphenyl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid is sourced from PubChem (CID 20732524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).