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

C40H60N2O8S3 — CID 141091777

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(CCS(=O)(=O)c2ccc(CCSCCc3ccc(S(=O)(=O)CCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1
InChIInChI=1S/C40H60N2O8S3/c1-39(2,3)49-37(43)41-23-15-33(16-24-41)21-29-52(45,46)35-11-7-31(8-12-35)19-27-51-28-20-32-9-13-36(14-10-32)53(47,48)30-22-34-17-25-42(26-18-34)38(44)50-40(4,5)6/h7-14,33-34H,15-30H2,1-6H3
InChIKeyGWSLRRMROWCRGR-UHFFFAOYSA-N
MW793.13 g/mol
LogP7.83
Rot. Bonds14

About 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

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 (PubChem CID 141091777) has the molecular formula C40H60N2O8S3 and a molecular weight of 793.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID141091777
Molecular FormulaC40H60N2O8S3
Molecular Weight793.13 g/mol
Exact Mass792.35
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(CCS(=O)(=O)c2ccc(CCSCCc3ccc(S(=O)(=O)CCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1
InChIInChI=1S/C40H60N2O8S3/c1-39(2,3)49-37(43)41-23-15-33(16-24-41)21-29-52(45,46)35-11-7-31(8-12-35)19-27-51-28-20-32-9-13-36(14-10-32)53(47,48)30-22-34-17-25-42(26-18-34)38(44)50-40(4,5)6/h7-14,33-34H,15-30H2,1-6H3
InChIKeyGWSLRRMROWCRGR-UHFFFAOYSA-N
XLogP7.83
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.13
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 159337359
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540
tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate
CID 139834165
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(CCS(=O)(=O)c2ccc(CCSCCc3ccc(S(=O)(=O)CCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is GWSLRRMROWCRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O8S3/c1-39(2,3)49-37(43)41-23-15-33(16-24-41)21-29-52(45,46)35-11-7-31(8-12-35)19-27-51-28-20-32-9-13-36(14-10-32)53(47,48)30-22-34-17-25-42(26-18-34)38(44)50-40(4,5)6/h7-14,33-34H,15-30H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 793.13 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141091777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).