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

C30H43N3O4S — CID 18029940

IUPACtert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C
InChIInChI=1S/C30H43N3O4S/c1-8-9-19-33(28(35)25(18-20-38-7)32-29(36)37-30(4,5)6)26(23-16-12-10-14-21(23)2)27(34)31-24-17-13-11-15-22(24)3/h10-17,25-26H,8-9,18-20H2,1-7H3,(H,31,34)(H,32,36)
InChIKeyYDZRYBWCSWHLRX-UHFFFAOYSA-N
MW541.76 g/mol
LogP6.26
Rot. Bonds12

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

tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029940) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18029940
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Nametert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C
InChIInChI=1S/C30H43N3O4S/c1-8-9-19-33(28(35)25(18-20-38-7)32-29(36)37-30(4,5)6)26(23-16-12-10-14-21(23)2)27(34)31-24-17-13-11-15-22(24)3/h10-17,25-26H,8-9,18-20H2,1-7H3,(H,31,34)(H,32,36)
InChIKeyYDZRYBWCSWHLRX-UHFFFAOYSA-N
XLogP6.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031800
tert-butyl N-[1-[butyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029936
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030720
tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030135
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-[[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032130
tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029927
tert-butyl N-[1-[butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030113
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030115
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032118
tert-butyl N-[1-[hexyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217072
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031233

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029940) is tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C.
What is the InChIKey of tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YDZRYBWCSWHLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-8-9-19-33(28(35)25(18-20-38-7)32-29(36)37-30(4,5)6)26(23-16-12-10-14-21(23)2)27(34)31-24-17-13-11-15-22(24)3/h10-17,25-26H,8-9,18-20H2,1-7H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 541.76 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).