tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate

C38H54N4O7S — CID 68641361

IUPACtert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate
SMILESCOc1c(NC2(c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc34)CCCCO2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C38H54N4O7S/c1-36(2,3)27-25-31(34(46-7)32(26-27)40-50(8,44)45)39-38(17-11-12-23-48-38)30-15-16-33(29-14-10-9-13-28(29)30)47-24-22-41-18-20-42(21-19-41)35(43)49-37(4,5)6/h9-10,13-16,25-26,39-40H,11-12,17-24H2,1-8H3
InChIKeyKVYIOBJFBLEJQB-UHFFFAOYSA-N
MW710.94 g/mol
LogP6.91
Rot. Bonds10

About tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate (PubChem CID 68641361) has the molecular formula C38H54N4O7S and a molecular weight of 710.94 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate
PubChem CID68641361
Molecular FormulaC38H54N4O7S
Molecular Weight710.94 g/mol
Exact Mass710.37
IUPAC Nametert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate
SMILESCOc1c(NC2(c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc34)CCCCO2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C38H54N4O7S/c1-36(2,3)27-25-31(34(46-7)32(26-27)40-50(8,44)45)39-38(17-11-12-23-48-38)30-15-16-33(29-14-10-9-13-28(29)30)47-24-22-41-18-20-42(21-19-41)35(43)49-37(4,5)6/h9-10,13-16,25-26,39-40H,11-12,17-24H2,1-8H3
InChIKeyKVYIOBJFBLEJQB-UHFFFAOYSA-N
XLogP6.91
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate (CID 68641361) is tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate is COc1c(NC2(c3ccc(OCCN4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc34)CCCCO2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate?
The InChIKey is KVYIOBJFBLEJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O7S/c1-36(2,3)27-25-31(34(46-7)32(26-27)40-50(8,44)45)39-38(17-11-12-23-48-38)30-15-16-33(29-14-10-9-13-28(29)30)47-24-22-41-18-20-42(21-19-41)35(43)49-37(4,5)6/h9-10,13-16,25-26,39-40H,11-12,17-24H2,1-8H3.
What are the key properties of tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate has a molecular weight of 710.94 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68641361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).