tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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

C71H67F3N12O6S — CID 161383511

About tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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 161383511) has the molecular formula C71H67F3N12O6S and a molecular weight of 1273.46 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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 Name: tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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: 161383511
• Molecular Formula: C71H67F3N12O6S
• Molecular Weight: 1273.46 g/mol
• Exact Mass: 1272.50
• IUPAC Name: tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(N)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(NS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
• InChI: InChI=1S/C36H33F3N6O4S.C35H34N6O2/c1-34(2,3)49-33(46)43-35(19-7-20-35)24-15-11-23(12-16-24)30-29(22-13-17-25(18-14-22)44-50(47,48)36(37,38)39)42-32-26-8-4-5-9-27(26)41-31-28(45(30)32)10-6-21-40-31;1-34(2,3)43-33(42)40-35(19-7-20-35)24-15-11-23(12-16-24)30-29(22-13-17-25(36)18-14-22)39-32-26-8-4-5-9-27(26)38-31-28(41(30)32)10-6-21-37-31/h4-6,8-18,21,44H,7,19-20H2,1-3H3,(H,40,41)(H,43,46);4-6,8-18,21H,7,19-20,36H2,1-3H3,(H,37,38)(H,40,42)
• InChIKey: VSAMBGBVKYBHNY-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 234.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1273.46
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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 161383511) is tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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(-c4ccc(N)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(NS(=O)(=O)C(F)(F)F)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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 VSAMBGBVKYBHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N6O4S.C35H34N6O2/c1-34(2,3)49-33(46)43-35(19-7-20-35)24-15-11-23(12-16-24)30-29(22-13-17-25(18-14-22)44-50(47,48)36(37,38)39)42-32-26-8-4-5-9-27(26)41-31-28(45(30)32)10-6-21-40-31;1-34(2,3)43-33(42)40-35(19-7-20-35)24-15-11-23(12-16-24)30-29(22-13-17-25(36)18-14-22)39-32-26-8-4-5-9-27(26)38-31-28(41(30)32)10-6-21-37-31/h4-6,8-18,21,44H,7,19-20H2,1-3H3,(H,40,41)(H,43,46);4-6,8-18,21H,7,19-20,36H2,1-3H3,(H,37,38)(H,40,42).

What are the key properties of tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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 1273.46 g/mol, XLogP of 16.30, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[4-(4-aminophenyl)-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-[4-(trifluoromethylsulfonylamino)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 161383511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).