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

C29H46N4O5S — CID 3809790

IUPACtert-butyl N-[1-[4-[[1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(NC(=O)C(NC(=O)C2CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C29H46N4O5S/c1-8-20-9-11-22(12-10-20)30-26(35)24(19(2)3)32-25(34)21-13-16-33(17-14-21)27(36)23(15-18-39-7)31-28(37)38-29(4,5)6/h9-12,19,21,23-24H,8,13-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)
InChIKeyCLWNNNUAPFCHQQ-UHFFFAOYSA-N
MW562.78 g/mol
LogP4.21
Rot. Bonds11

About 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

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 (PubChem CID 3809790) has the molecular formula C29H46N4O5S and a molecular weight of 562.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID3809790
Molecular FormulaC29H46N4O5S
Molecular Weight562.78 g/mol
Exact Mass562.32
IUPAC Nametert-butyl N-[1-[4-[[1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(NC(=O)C(NC(=O)C2CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C29H46N4O5S/c1-8-20-9-11-22(12-10-20)30-26(35)24(19(2)3)32-25(34)21-13-16-33(17-14-21)27(36)23(15-18-39-7)31-28(37)38-29(4,5)6/h9-12,19,21,23-24H,8,13-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)
InChIKeyCLWNNNUAPFCHQQ-UHFFFAOYSA-N
XLogP4.21
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.78
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031489
tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030349
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 3475298
N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carboxamide
CID 75064004
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-[tert-butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(NC(=O)C(NC(=O)C2CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)CC2)C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is CLWNNNUAPFCHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O5S/c1-8-20-9-11-22(12-10-20)30-26(35)24(19(2)3)32-25(34)21-13-16-33(17-14-21)27(36)23(15-18-39-7)31-28(37)38-29(4,5)6/h9-12,19,21,23-24H,8,13-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34).
What are the key properties of 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?
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 has a molecular weight of 562.78 g/mol, XLogP of 4.21, 11 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-[[1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 3809790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).