tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C32H45N3O4S — CID 18029568

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1c(C)cccc1C)c1ccc(C)c(C)c1)C1CC1C
InChIInChI=1S/C32H45N3O4S/c1-19-13-14-24(17-22(19)4)28(29(36)34-27-20(2)11-10-12-21(27)3)35(26-18-23(26)5)30(37)25(15-16-40-9)33-31(38)39-32(6,7)8/h10-14,17,23,25-26,28H,15-16,18H2,1-9H3,(H,33,38)(H,34,36)
InChIKeyIRPMJFBVODNZKC-UHFFFAOYSA-N
MW567.80 g/mol
LogP6.48
Rot. Bonds10

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029568) 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-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18029568
Molecular FormulaC32H45N3O4S
Molecular Weight567.80 g/mol
Exact Mass567.31
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1c(C)cccc1C)c1ccc(C)c(C)c1)C1CC1C
InChIInChI=1S/C32H45N3O4S/c1-19-13-14-24(17-22(19)4)28(29(36)34-27-20(2)11-10-12-21(27)3)35(26-18-23(26)5)30(37)25(15-16-40-9)33-31(38)39-32(6,7)8/h10-14,17,23,25-26,28H,15-16,18H2,1-9H3,(H,33,38)(H,34,36)
InChIKeyIRPMJFBVODNZKC-UHFFFAOYSA-N
XLogP6.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.80
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[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]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031563
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-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057888
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029383
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046518
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069513
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030243
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069318
tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028144

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029568) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1c(C)cccc1C)c1ccc(C)c(C)c1)C1CC1C.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IRPMJFBVODNZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-19-13-14-24(17-22(19)4)28(29(36)34-27-20(2)11-10-12-21(27)3)35(26-18-23(26)5)30(37)25(15-16-40-9)33-31(38)39-32(6,7)8/h10-14,17,23,25-26,28H,15-16,18H2,1-9H3,(H,33,38)(H,34,36).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 567.80 g/mol, XLogP of 6.48, 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-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).