tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H43N3O4S — CID 18026713

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C27H43N3O4S/c1-18-13-14-20(17-19(18)2)23(24(31)28-21-11-9-8-10-12-21)30(6)25(32)22(15-16-35-7)29-26(33)34-27(3,4)5/h13-14,17,21-23H,8-12,15-16H2,1-7H3,(H,28,31)(H,29,33)
InChIKeyJLJSKQIYLSTUKQ-UHFFFAOYSA-N
MW505.73 g/mol
LogP4.90
Rot. Bonds9

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18026713) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18026713
Molecular FormulaC27H43N3O4S
Molecular Weight505.73 g/mol
Exact Mass505.30
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C27H43N3O4S/c1-18-13-14-20(17-19(18)2)23(24(31)28-21-11-9-8-10-12-21)30(6)25(32)22(15-16-35-7)29-26(33)34-27(3,4)5/h13-14,17,21-23H,8-12,15-16H2,1-7H3,(H,28,31)(H,29,33)
InChIKeyJLJSKQIYLSTUKQ-UHFFFAOYSA-N
XLogP4.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029848
tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030418
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027568
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043813
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028468
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015313
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18026721
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026818
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030748
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032173
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-[cyanomethyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18026713) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JLJSKQIYLSTUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-18-13-14-20(17-19(18)2)23(24(31)28-21-11-9-8-10-12-21)30(6)25(32)22(15-16-35-7)29-26(33)34-27(3,4)5/h13-14,17,21-23H,8-12,15-16H2,1-7H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 505.73 g/mol, XLogP of 4.90, 9 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-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18026713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).