tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H37N3O5S — CID 18026524

IUPACtert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2C)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O5S/c1-18-10-8-9-11-21(18)23(24(31)28-19-12-14-20(34-6)15-13-19)30(5)25(32)22(16-17-36-7)29-26(33)35-27(2,3)4/h8-15,22-23H,16-17H2,1-7H3,(H,28,31)(H,29,33)
InChIKeyZHURIBNDWIGNKT-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.79
Rot. Bonds10

About tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18026524) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18026524
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC Nametert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2C)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O5S/c1-18-10-8-9-11-21(18)23(24(31)28-19-12-14-20(34-6)15-13-19)30(5)25(32)22(16-17-36-7)29-26(33)35-27(2,3)4/h8-15,22-23H,16-17H2,1-7H3,(H,28,31)(H,29,33)
InChIKeyZHURIBNDWIGNKT-UHFFFAOYSA-N
XLogP4.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060724
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030514
tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026516
tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027244
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026656
tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027946
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-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032149
tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027634
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026730
tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028144
tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18026524) is tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccccc2C)N(C)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZHURIBNDWIGNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-18-10-8-9-11-21(18)23(24(31)28-19-12-14-20(34-6)15-13-19)30(5)25(32)22(16-17-36-7)29-26(33)35-27(2,3)4/h8-15,22-23H,16-17H2,1-7H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 515.68 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18026524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).