tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene

C30H36Cl4N4O5 — CID 160507281

IUPACtert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCN(C(=O)C(Cl)Cl)c1cccc(-c2ccno2)c1.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H30Cl2N4O5.C7H6Cl2/c1-14(2)18(28-22(32)33-23(3,4)5)20(30)26-11-12-29(21(31)19(24)25)16-8-6-7-15(13-16)17-9-10-27-34-17;1-5-6(8)3-2-4-7(5)9/h6-10,13-14,18-19H,11-12H2,1-5H3,(H,26,30)(H,28,32);2-4H,1H3/t18-;/m0./s1
InChIKeyQSOQEABHMZHWLS-FERBBOLQSA-N
MW674.45 g/mol
LogP7.45
Rot. Bonds9

About tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene

tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene (PubChem CID 160507281) has the molecular formula C30H36Cl4N4O5 and a molecular weight of 674.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene
PubChem CID160507281
Molecular FormulaC30H36Cl4N4O5
Molecular Weight674.45 g/mol
Exact Mass672.14
IUPAC Nametert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCN(C(=O)C(Cl)Cl)c1cccc(-c2ccno2)c1.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H30Cl2N4O5.C7H6Cl2/c1-14(2)18(28-22(32)33-23(3,4)5)20(30)26-11-12-29(21(31)19(24)25)16-8-6-7-15(13-16)17-9-10-27-34-17;1-5-6(8)3-2-4-7(5)9/h6-10,13-14,18-19H,11-12H2,1-5H3,(H,26,30)(H,28,32);2-4H,1H3/t18-;/m0./s1
InChIKeyQSOQEABHMZHWLS-FERBBOLQSA-N
XLogP7.45
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.45
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate;1,3-dichloro-2-methylbenzene
CID 159623751
5-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69054125
(2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene
CID 158917691
tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate
CID 113059766
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
CID 97012231
tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
CID 97012230
tert-butyl N-[(2S)-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 110677963
[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid
CID 69055780
tert-butyl N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 14774478
tert-butyl N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 110409696
tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 113054791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene (CID 160507281) is tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCN(C(=O)C(Cl)Cl)c1cccc(-c2ccno2)c1.Cc1c(Cl)cccc1Cl.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene?
The InChIKey is QSOQEABHMZHWLS-FERBBOLQSA-N. The full InChI is InChI=1S/C23H30Cl2N4O5.C7H6Cl2/c1-14(2)18(28-22(32)33-23(3,4)5)20(30)26-11-12-29(21(31)19(24)25)16-8-6-7-15(13-16)17-9-10-27-34-17;1-5-6(8)3-2-4-7(5)9/h6-10,13-14,18-19H,11-12H2,1-5H3,(H,26,30)(H,28,32);2-4H,1H3/t18-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene?
tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene has a molecular weight of 674.45 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene is sourced from PubChem (CID 160507281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).