tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate

C42H39N5O4S — CID 158877281

IUPACtert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4cccc(CS(=O)(=O)c5ccccc5)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C42H39N5O4S/c1-41(2,3)51-40(48)46-42(23-11-24-42)31-21-19-29(20-22-31)37-36(30-13-9-12-28(26-30)27-52(49,50)32-14-5-4-6-15-32)45-39-33-16-7-8-17-34(33)44-38-35(47(37)39)18-10-25-43-38/h4-10,12-22,25-26H,11,23-24,27H2,1-3H3,(H,43,44)(H,46,48)
InChIKeyAXSVFTSZBUOJNG-UHFFFAOYSA-N
MW709.87 g/mol
LogP9.20
Rot. Bonds7

About tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 158877281) has the molecular formula C42H39N5O4S and a molecular weight of 709.87 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID158877281
Molecular FormulaC42H39N5O4S
Molecular Weight709.87 g/mol
Exact Mass709.27
IUPAC Nametert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4cccc(CS(=O)(=O)c5ccccc5)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C42H39N5O4S/c1-41(2,3)51-40(48)46-42(23-11-24-42)31-21-19-29(20-22-31)37-36(30-13-9-12-28(26-30)27-52(49,50)32-14-5-4-6-15-32)45-39-33-16-7-8-17-34(33)44-38-35(47(37)39)18-10-25-43-38/h4-10,12-22,25-26H,11,23-24,27H2,1-3H3,(H,43,44)(H,46,48)
InChIKeyAXSVFTSZBUOJNG-UHFFFAOYSA-N
XLogP9.20
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate (CID 158877281) is tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4cccc(CS(=O)(=O)c5ccccc5)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is AXSVFTSZBUOJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N5O4S/c1-41(2,3)51-40(48)46-42(23-11-24-42)31-21-19-29(20-22-31)37-36(30-13-9-12-28(26-30)27-52(49,50)32-14-5-4-6-15-32)45-39-33-16-7-8-17-34(33)44-38-35(47(37)39)18-10-25-43-38/h4-10,12-22,25-26H,11,23-24,27H2,1-3H3,(H,43,44)(H,46,48).
What are the key properties of tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 709.87 g/mol, XLogP of 9.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[4-[3-(benzenesulfonylmethyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 158877281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).