tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C28H39N3O6S — CID 18028249

IUPACtert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2cccc(C)c2)N(CCO)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H39N3O6S/c1-19-8-7-9-20(18-19)24(25(33)29-21-10-12-22(36-5)13-11-21)31(15-16-32)26(34)23(14-17-38-6)30-27(35)37-28(2,3)4/h7-13,18,23-24,32H,14-17H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyDIWRAXTUBAFVDX-UHFFFAOYSA-N
MW545.70 g/mol
LogP4.15
Rot. Bonds12

About tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028249) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18028249
Molecular FormulaC28H39N3O6S
Molecular Weight545.70 g/mol
Exact Mass545.26
IUPAC Nametert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2cccc(C)c2)N(CCO)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H39N3O6S/c1-19-8-7-9-20(18-19)24(25(33)29-21-10-12-22(36-5)13-11-21)31(15-16-32)26(34)23(14-17-38-6)30-27(35)37-28(2,3)4/h7-13,18,23-24,32H,14-17H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyDIWRAXTUBAFVDX-UHFFFAOYSA-N
XLogP4.15
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[cyanomethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027394
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031789
tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062479
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-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028365
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028533
tert-butyl N-[1-[butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047059
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030064
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-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032104
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028594
tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031714

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028249) is tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(C)c2)N(CCO)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DIWRAXTUBAFVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-19-8-7-9-20(18-19)24(25(33)29-21-10-12-22(36-5)13-11-21)31(15-16-32)26(34)23(14-17-38-6)30-27(35)37-28(2,3)4/h7-13,18,23-24,32H,14-17H2,1-6H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 545.70 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).