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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide

C84H88BBrN12O8 — CID 157382948

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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide

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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide (PubChem CID 157382948) has the molecular formula C84H88BBrN12O8 and a molecular weight of 1484.42 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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide.

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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
• PubChem CID: 157382948
• Molecular Formula: C84H88BBrN12O8
• Molecular Weight: 1484.42 g/mol
• Exact Mass: 1482.61
• 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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(NC(=O)C5CC5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(Br)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC1(C)OB(c2ccc(NC(=O)C3CC3)cc2)OC1(C)C
• InChI: InChI=1S/C39H38N6O3.C29H28BrN5O2.C16H22BNO3/c1-38(2,3)48-37(47)44-39(21-7-22-39)27-17-13-25(14-18-27)33-32(24-15-19-28(20-16-24)41-36(46)26-11-12-26)43-35-29-8-4-5-9-30(29)42-34-31(45(33)35)10-6-23-40-34;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;1-15(2)16(3,4)21-17(20-15)12-7-9-13(10-8-12)18-14(19)11-5-6-11/h4-6,8-10,13-20,23,26H,7,11-12,21-22H2,1-3H3,(H,40,42)(H,41,46)(H,44,47);4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36);7-11H,5-6H2,1-4H3,(H,18,19)
• InChIKey: BLCGCZPRQHVWCN-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 238.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1484.42
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide?

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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide (CID 157382948) 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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide.

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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide?

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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(NC(=O)C5CC5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(Br)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC1(C)OB(c2ccc(NC(=O)C3CC3)cc2)OC1(C)C.

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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide?

The InChIKey is BLCGCZPRQHVWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O3.C29H28BrN5O2.C16H22BNO3/c1-38(2,3)48-37(47)44-39(21-7-22-39)27-17-13-25(14-18-27)33-32(24-15-19-28(20-16-24)41-36(46)26-11-12-26)43-35-29-8-4-5-9-30(29)42-34-31(45(33)35)10-6-23-40-34;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;1-15(2)16(3,4)21-17(20-15)12-7-9-13(10-8-12)18-14(19)11-5-6-11/h4-6,8-10,13-20,23,26H,7,11-12,21-22H2,1-3H3,(H,40,42)(H,41,46)(H,44,47);4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36);7-11H,5-6H2,1-4H3,(H,18,19).

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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide?

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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide has a molecular weight of 1484.42 g/mol, XLogP of 18.24, 12 rotatable bonds, 6 hydrogen bond donors, and 16 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;tert-butyl N-[1-[4-[4-[4-(cyclopropanecarbonylamino)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;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157382948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).