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

C32H31Cl2N3O8 — CID 22712244

IUPAC5-(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
SMILESCC(C)C(NC(=O)c1cccc2ccccc12)C1=NOC(C)(C(=O)NC(CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C32H31Cl2N3O8/c1-17(2)28(36-29(41)20-11-6-9-18-8-4-5-10-19(18)20)24-15-32(3,45-37-24)31(43)35-23(14-26(39)40)25(38)16-44-30(42)27-21(33)12-7-13-22(27)34/h4-13,17,23,28H,14-16H2,1-3H3,(H,35,43)(H,36,41)(H,39,40)
InChIKeyQYZMOSOGHHPYDR-UHFFFAOYSA-N
MW656.52 g/mol
LogP4.82
Rot. Bonds12

About 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

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 (PubChem CID 22712244) has the molecular formula C32H31Cl2N3O8 and a molecular weight of 656.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID22712244
Molecular FormulaC32H31Cl2N3O8
Molecular Weight656.52 g/mol
Exact Mass655.15
IUPAC Name5-(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
SMILESCC(C)C(NC(=O)c1cccc2ccccc12)C1=NOC(C)(C(=O)NC(CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C32H31Cl2N3O8/c1-17(2)28(36-29(41)20-11-6-9-18-8-4-5-10-19(18)20)24-15-32(3,45-37-24)31(43)35-23(14-26(39)40)25(38)16-44-30(42)27-21(33)12-7-13-22(27)34/h4-13,17,23,28H,14-16H2,1-3H3,(H,35,43)(H,36,41)(H,39,40)
InChIKeyQYZMOSOGHHPYDR-UHFFFAOYSA-N
XLogP4.82
TPSA160.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.52
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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
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
(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-[[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
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)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
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-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
(3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
CID 59826837
[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate
CID 89029863
(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
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)c1cccc2ccccc12)C1=NOC(C)(C(=O)NC(CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1.
What is the InChIKey of 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?
The InChIKey is QYZMOSOGHHPYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O8/c1-17(2)28(36-29(41)20-11-6-9-18-8-4-5-10-19(18)20)24-15-32(3,45-37-24)31(43)35-23(14-26(39)40)25(38)16-44-30(42)27-21(33)12-7-13-22(27)34/h4-13,17,23,28H,14-16H2,1-3H3,(H,35,43)(H,36,41)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 656.52 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22712244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).