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

C36H40Cl4N4O5 — CID 159623751

IUPACtert-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
SMILESCC(C)[C@@H](CN(C(=O)C(Cl)Cl)c1cccc(-c2ccno2)c1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C29H34Cl2N4O5.C7H6Cl2/c1-18(2)22(33-26(36)24(19-10-7-6-8-11-19)34-28(38)39-29(3,4)5)17-35(27(37)25(30)31)21-13-9-12-20(16-21)23-14-15-32-40-23;1-5-6(8)3-2-4-7(5)9/h6-16,18,22,24-25H,17H2,1-5H3,(H,33,36)(H,34,38);2-4H,1H3/t22-,24+;/m1./s1
InChIKeyMOFNTWJBEAUWCQ-UTSIGBCTSA-N
MW750.55 g/mol
LogP9.19
Rot. Bonds10

About 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

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 (PubChem CID 159623751) has the molecular formula C36H40Cl4N4O5 and a molecular weight of 750.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159623751
Molecular FormulaC36H40Cl4N4O5
Molecular Weight750.55 g/mol
Exact Mass748.18
IUPAC Nametert-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
SMILESCC(C)[C@@H](CN(C(=O)C(Cl)Cl)c1cccc(-c2ccno2)c1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C29H34Cl2N4O5.C7H6Cl2/c1-18(2)22(33-26(36)24(19-10-7-6-8-11-19)34-28(38)39-29(3,4)5)17-35(27(37)25(30)31)21-13-9-12-20(16-21)23-14-15-32-40-23;1-5-6(8)3-2-4-7(5)9/h6-16,18,22,24-25H,17H2,1-5H3,(H,33,36)(H,34,38);2-4H,1H3/t22-,24+;/m1./s1
InChIKeyMOFNTWJBEAUWCQ-UTSIGBCTSA-N
XLogP9.19
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.55
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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-[(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
[(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-[2-(2-methylpentan-3-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 143420982
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
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
tert-butyl N-[(2S)-1-(N-(2-chlorobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
CID 18646922
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H](CN(C(=O)C(Cl)Cl)c1cccc(-c2ccno2)c1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.Cc1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is MOFNTWJBEAUWCQ-UTSIGBCTSA-N. The full InChI is InChI=1S/C29H34Cl2N4O5.C7H6Cl2/c1-18(2)22(33-26(36)24(19-10-7-6-8-11-19)34-28(38)39-29(3,4)5)17-35(27(37)25(30)31)21-13-9-12-20(16-21)23-14-15-32-40-23;1-5-6(8)3-2-4-7(5)9/h6-16,18,22,24-25H,17H2,1-5H3,(H,33,36)(H,34,38);2-4H,1H3/t22-,24+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 750.55 g/mol, XLogP of 9.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159623751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).