tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C28H44N4O5S — CID 3532458

IUPACtert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)Nc2ccc(C)cc2)C(C)C)CC1
InChIInChI=1S/C28H44N4O5S/c1-18(2)23(25(34)29-21-10-8-19(3)9-11-21)31-24(33)20-12-15-32(16-13-20)26(35)22(14-17-38-7)30-27(36)37-28(4,5)6/h8-11,18,20,22-23H,12-17H2,1-7H3,(H,29,34)(H,30,36)(H,31,33)
InChIKeyTVYZPYLQDLTYIJ-UHFFFAOYSA-N
MW548.75 g/mol
LogP3.96
Rot. Bonds10

About tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 3532458) has the molecular formula C28H44N4O5S and a molecular weight of 548.75 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID3532458
Molecular FormulaC28H44N4O5S
Molecular Weight548.75 g/mol
Exact Mass548.30
IUPAC Nametert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)Nc2ccc(C)cc2)C(C)C)CC1
InChIInChI=1S/C28H44N4O5S/c1-18(2)23(25(34)29-21-10-8-19(3)9-11-21)31-24(33)20-12-15-32(16-13-20)26(35)22(14-17-38-7)30-27(36)37-28(4,5)6/h8-11,18,20,22-23H,12-17H2,1-7H3,(H,29,34)(H,30,36)(H,31,33)
InChIKeyTVYZPYLQDLTYIJ-UHFFFAOYSA-N
XLogP3.96
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.75
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[[1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 3809790
tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 4653314
3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 3772662
tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 3798080
N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
CID 75064004
3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 3475298
methyl (2S)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 44665944
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
tert-butyl N-[1-[4-(4-methylbenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55956466
tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40944603
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 108762220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 3532458) is tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NC(C(=O)Nc2ccc(C)cc2)C(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is TVYZPYLQDLTYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O5S/c1-18(2)23(25(34)29-21-10-8-19(3)9-11-21)31-24(33)20-12-15-32(16-13-20)26(35)22(14-17-38-7)30-27(36)37-28(4,5)6/h8-11,18,20,22-23H,12-17H2,1-7H3,(H,29,34)(H,30,36)(H,31,33).
What are the key properties of tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 548.75 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 3532458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).