tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H43N3O5 — CID 18214991

IUPACtert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)c(C)c2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C34H43N3O5/c1-22(2)37(32(39)29(21-25-12-10-9-11-13-25)36-33(40)42-34(5,6)7)30(26-15-14-23(3)24(4)20-26)31(38)35-27-16-18-28(41-8)19-17-27/h9-20,22,29-30H,21H2,1-8H3,(H,35,38)(H,36,40)
InChIKeyWUWACFRQICHTDE-UHFFFAOYSA-N
MW573.73 g/mol
LogP6.36
Rot. Bonds10

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18214991) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18214991
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)c(C)c2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C34H43N3O5/c1-22(2)37(32(39)29(21-25-12-10-9-11-13-25)36-33(40)42-34(5,6)7)30(26-15-14-23(3)24(4)20-26)31(38)35-27-16-18-28(41-8)19-17-27/h9-20,22,29-30H,21H2,1-8H3,(H,35,38)(H,36,40)
InChIKeyWUWACFRQICHTDE-UHFFFAOYSA-N
XLogP6.36
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214826
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214987
tert-butyl N-[1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214823
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068614
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045919
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214256
tert-butyl N-[3-hydroxy-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034534
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029044
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213026
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214958
methyl 2-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18068902
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18214991) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)c(C)c2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is WUWACFRQICHTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-22(2)37(32(39)29(21-25-12-10-9-11-13-25)36-33(40)42-34(5,6)7)30(26-15-14-23(3)24(4)20-26)31(38)35-27-16-18-28(41-8)19-17-27/h9-20,22,29-30H,21H2,1-8H3,(H,35,38)(H,36,40).
What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 573.73 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18214991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).