tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate

C74H72BBrN10O10 — CID 160693622

About tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate

tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate (PubChem CID 160693622) has the molecular formula C74H72BBrN10O10 and a molecular weight of 1352.17 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate
• PubChem CID: 160693622
• Molecular Formula: C74H72BBrN10O10
• Molecular Weight: 1352.17 g/mol
• Exact Mass: 1350.47
• IUPAC Name: tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3c(Br)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.COC(=O)c1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.COC(=O)c1ccc(B(O)O)cc1
• InChI: InChI=1S/C37H35N5O4.C29H28BrN5O2.C8H9BO4/c1-36(2,3)46-35(44)41-37(20-8-21-37)26-18-16-24(17-19-26)31-30(23-12-14-25(15-13-23)34(43)45-4)40-33-27-9-5-6-10-28(27)39-32-29(42(31)33)11-7-22-38-32;1-28(2,3)37-27(36)34-29(15-7-16-29)19-13-11-18(12-14-19)23-24(30)33-26-20-8-4-5-9-21(20)32-25-22(35(23)26)10-6-17-31-25;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h5-7,9-19,22H,8,20-21H2,1-4H3,(H,38,39)(H,41,44);4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36);2-5,11-12H,1H3
• InChIKey: RPSNXYVAOSQQDZ-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 255.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1352.17
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?

The IUPAC name of tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate (CID 160693622) is tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate.

What is the SMILES notation for tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?

The canonical SMILES for tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(Br)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.COC(=O)c1ccc(-c2nc3n(c2-c2ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc2)-c2cccnc2Nc2ccccc2-3)cc1.COC(=O)c1ccc(B(O)O)cc1.

What is the InChIKey of tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?

The InChIKey is RPSNXYVAOSQQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O4.C29H28BrN5O2.C8H9BO4/c1-36(2,3)46-35(44)41-37(20-8-21-37)26-18-16-24(17-19-26)31-30(23-12-14-25(15-13-23)34(43)45-4)40-33-27-9-5-6-10-28(27)39-32-29(42(31)33)11-7-22-38-32;1-28(2,3)37-27(36)34-29(15-7-16-29)19-13-11-18(12-14-19)23-24(30)33-26-20-8-4-5-9-21(20)32-25-22(35(23)26)10-6-17-31-25;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h5-7,9-19,22H,8,20-21H2,1-4H3,(H,38,39)(H,41,44);4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36);2-5,11-12H,1H3.

What are the key properties of tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate?

tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate has a molecular weight of 1352.17 g/mol, XLogP of 14.49, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(4-bromo-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;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]benzoate is sourced from PubChem (CID 160693622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).