(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

C36H37Cl2N3O8 — CID 163764310

IUPAC(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
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C1=NO[C@@](Cc2ccccc2)(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C36H37Cl2N3O8/c1-22(2)33(40-30(43)17-16-23-10-5-3-6-11-23)28-20-36(49-41-28,19-24-12-7-4-8-13-24)35(47)39-27(18-31(44)45)29(42)21-48-34(46)32-25(37)14-9-15-26(32)38/h3-15,22,27,33H,16-21H2,1-2H3,(H,39,47)(H,40,43)(H,44,45)/t27-,33-,36+/m0/s1
InChIKeyMAXNYXFKLCHDCT-STODOFRLSA-N
MW710.61 g/mol
LogP5.21
Rot. Bonds16

About (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

(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 (PubChem CID 163764310) has the molecular formula C36H37Cl2N3O8 and a molecular weight of 710.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163764310
Molecular FormulaC36H37Cl2N3O8
Molecular Weight710.61 g/mol
Exact Mass709.20
IUPAC Name(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
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C1=NO[C@@](Cc2ccccc2)(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C36H37Cl2N3O8/c1-22(2)33(40-30(43)17-16-23-10-5-3-6-11-23)28-20-36(49-41-28,19-24-12-7-4-8-13-24)35(47)39-27(18-31(44)45)29(42)21-48-34(46)32-25(37)14-9-15-26(32)38/h3-15,22,27,33H,16-21H2,1-2H3,(H,39,47)(H,40,43)(H,44,45)/t27-,33-,36+/m0/s1
InChIKeyMAXNYXFKLCHDCT-STODOFRLSA-N
XLogP5.21
TPSA160.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.61
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
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
(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
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-[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-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-[(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
(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
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
methyl 3-[(1S)-1-amino-2-methylpropyl]-5-benzyl-4H-1,2-oxazole-5-carboxylate
CID 163398843
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](NC(=O)CCc1ccccc1)C1=NO[C@@](Cc2ccccc2)(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1.
What is the InChIKey of (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?
The InChIKey is MAXNYXFKLCHDCT-STODOFRLSA-N. The full InChI is InChI=1S/C36H37Cl2N3O8/c1-22(2)33(40-30(43)17-16-23-10-5-3-6-11-23)28-20-36(49-41-28,19-24-12-7-4-8-13-24)35(47)39-27(18-31(44)45)29(42)21-48-34(46)32-25(37)14-9-15-26(32)38/h3-15,22,27,33H,16-21H2,1-2H3,(H,39,47)(H,40,43)(H,44,45)/t27-,33-,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 710.61 g/mol, XLogP of 5.21, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163764310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).