tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate

C38H56N2O8S3 — CID 142675251

IUPACtert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(CSCc3ccc(S(C)(=O)=O)c(CC4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C38H56N2O8S3/c1-37(2,3)47-35(41)39-17-13-27(14-18-39)21-31-23-29(9-11-33(31)50(7,43)44)25-49-26-30-10-12-34(51(8,45)46)32(24-30)22-28-15-19-40(20-16-28)36(42)48-38(4,5)6/h9-12,23-24,27-28H,13-22,25-26H2,1-8H3
InChIKeyNEZIBKWINASGEJ-UHFFFAOYSA-N
MW765.07 g/mol
LogP7.31
Rot. Bonds10

About tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate (PubChem CID 142675251) has the molecular formula C38H56N2O8S3 and a molecular weight of 765.07 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate
PubChem CID142675251
Molecular FormulaC38H56N2O8S3
Molecular Weight765.07 g/mol
Exact Mass764.32
IUPAC Nametert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(CSCc3ccc(S(C)(=O)=O)c(CC4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C38H56N2O8S3/c1-37(2,3)47-35(41)39-17-13-27(14-18-39)21-31-23-29(9-11-33(31)50(7,43)44)25-49-26-30-10-12-34(51(8,45)46)32(24-30)22-28-15-19-40(20-16-28)36(42)48-38(4,5)6/h9-12,23-24,27-28H,13-22,25-26H2,1-8H3
InChIKeyNEZIBKWINASGEJ-UHFFFAOYSA-N
XLogP7.31
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.07
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate
CID 23594868
tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate
CID 139989136
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[2-[4-[2-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylsulfonyl]phenyl]ethylsulfanyl]ethyl]phenyl]sulfonylethyl]piperidine-1-carboxylate
CID 141091777
tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 161236595
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
2-bromo-4-(ethylsulfanylmethyl)phenol;tert-butyl 4-(cyclobutyloxymethyl)piperidine-1-carboxylate
CID 171081976
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 66983158
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 123431463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate (CID 142675251) is tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cc(CSCc3ccc(S(C)(=O)=O)c(CC4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate?
The InChIKey is NEZIBKWINASGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O8S3/c1-37(2,3)47-35(41)39-17-13-27(14-18-39)21-31-23-29(9-11-33(31)50(7,43)44)25-49-26-30-10-12-34(51(8,45)46)32(24-30)22-28-15-19-40(20-16-28)36(42)48-38(4,5)6/h9-12,23-24,27-28H,13-22,25-26H2,1-8H3.
What are the key properties of tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate has a molecular weight of 765.07 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142675251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).