tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C32H45N3O4S — CID 18029493

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CC2C)cc1
InChIInChI=1S/C32H45N3O4S/c1-9-23-13-15-24(16-14-23)28(29(36)34-27-20(2)11-10-12-21(27)3)35(26-19-22(26)4)30(37)25(17-18-40-8)33-31(38)39-32(5,6)7/h10-16,22,25-26,28H,9,17-19H2,1-8H3,(H,33,38)(H,34,36)
InChIKeyOCEPOVBYXFAGGN-UHFFFAOYSA-N
MW567.80 g/mol
LogP6.43
Rot. Bonds11

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029493) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18029493
Molecular FormulaC32H45N3O4S
Molecular Weight567.80 g/mol
Exact Mass567.31
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CC2C)cc1
InChIInChI=1S/C32H45N3O4S/c1-9-23-13-15-24(16-14-23)28(29(36)34-27-20(2)11-10-12-21(27)3)35(26-19-22(26)4)30(37)25(17-18-40-8)33-31(38)39-32(5,6)7/h10-16,22,25-26,28H,9,17-19H2,1-8H3,(H,33,38)(H,34,36)
InChIKeyOCEPOVBYXFAGGN-UHFFFAOYSA-N
XLogP6.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.80
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029492
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029568
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029491
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030918
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029387
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052292
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028922
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027993
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215395
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056568
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215425
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010968

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029493) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CC2C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OCEPOVBYXFAGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-9-23-13-15-24(16-14-23)28(29(36)34-27-20(2)11-10-12-21(27)3)35(26-19-22(26)4)30(37)25(17-18-40-8)33-31(38)39-32(5,6)7/h10-16,22,25-26,28H,9,17-19H2,1-8H3,(H,33,38)(H,34,36).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 567.80 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).