3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid

C36H36N4O8 — CID 20732519

IUPAC3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
SMILESCC(C)C(NC(=O)c1ccc2ccccc2n1)C1=NOC(COc2ccccc2)(C(=O)NC(CC(=O)O)C(=O)COc2ccccc2)C1
InChIInChI=1S/C36H36N4O8/c1-23(2)33(39-34(44)28-18-17-24-11-9-10-16-27(24)37-28)30-20-36(48-40-30,22-47-26-14-7-4-8-15-26)35(45)38-29(19-32(42)43)31(41)21-46-25-12-5-3-6-13-25/h3-18,23,29,33H,19-22H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)
InChIKeyWVSLKBXLMWDNRJ-UHFFFAOYSA-N
MW652.70 g/mol
LogP4.19
Rot. Bonds15

About 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid

3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid (PubChem CID 20732519) has the molecular formula C36H36N4O8 and a molecular weight of 652.70 g/mol. Its IUPAC name is 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid.

Molecular Properties

Compound Name3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
PubChem CID20732519
Molecular FormulaC36H36N4O8
Molecular Weight652.70 g/mol
Exact Mass652.25
IUPAC Name3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
SMILESCC(C)C(NC(=O)c1ccc2ccccc2n1)C1=NOC(COc2ccccc2)(C(=O)NC(CC(=O)O)C(=O)COc2ccccc2)C1
InChIInChI=1S/C36H36N4O8/c1-23(2)33(39-34(44)28-18-17-24-11-9-10-16-27(24)37-28)30-20-36(48-40-30,22-47-26-14-7-4-8-15-26)35(45)38-29(19-32(42)43)31(41)21-46-25-12-5-3-6-13-25/h3-18,23,29,33H,19-22H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)
InChIKeyWVSLKBXLMWDNRJ-UHFFFAOYSA-N
XLogP4.19
TPSA165.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.70
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid with MolForge

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Related Compounds

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)-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
5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 87591213
(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-[1-[3-(1H-indol-3-yl)propanoylamino]-2-methylpropyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-diazenyl-4-oxopentanoic acid
CID 23376890
(3S)-3-[(5-methyl-3-phenyl-2H-1,2-oxazole-5-carbonyl)amino]-4-oxo-5-phenoxypentanoic acid
CID 90742848
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913
4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
CID 142553412
N-[(1S)-1-(furan-2-yl)ethyl]quinoline-2-carboxamide
CID 9481673
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261
3-[[5-ethyl-3-(2-propan-2-ylphenyl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 72953613

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid?
The IUPAC name of 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) is 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid.
What is the SMILES notation for 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid?
The canonical SMILES for 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid is CC(C)C(NC(=O)c1ccc2ccccc2n1)C1=NOC(COc2ccccc2)(C(=O)NC(CC(=O)O)C(=O)COc2ccccc2)C1.
What is the InChIKey of 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid?
The InChIKey is WVSLKBXLMWDNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O8/c1-23(2)33(39-34(44)28-18-17-24-11-9-10-16-27(24)37-28)30-20-36(48-40-30,22-47-26-14-7-4-8-15-26)35(45)38-29(19-32(42)43)31(41)21-46-25-12-5-3-6-13-25/h3-18,23,29,33H,19-22H2,1-2H3,(H,38,45)(H,39,44)(H,42,43).
What are the key properties of 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid?
3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid has a molecular weight of 652.70 g/mol, XLogP of 4.19, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-methyl-1-(quinoline-2-carbonylamino)propyl]-5-(phenoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid is sourced from PubChem (CID 20732519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).