tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate

C30H39BrN6O6S — CID 67962379

About tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate (PubChem CID 67962379) has the molecular formula C30H39BrN6O6S and a molecular weight of 691.65 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate
• PubChem CID: 67962379
• Molecular Formula: C30H39BrN6O6S
• Molecular Weight: 691.65 g/mol
• Exact Mass: 690.18
• IUPAC Name: tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate
• SMILES: CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)CCNC(=O)OC(C)(C)C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
• InChI: InChI=1S/C30H39BrN6O6S/c1-30(2,3)43-29(40)34-15-13-26(38)33-14-6-16-36(44(5,41)42)25-18-24-23(17-22(25)19-7-8-19)27(28(39)32-4)37(35-24)21-11-9-20(31)10-12-21/h9-12,17-19H,6-8,13-16H2,1-5H3,(H,32,39)(H,33,38)(H,34,40)
• InChIKey: RSWUWBZCQRZVGH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate (CID 67962379) is tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate is CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)CCNC(=O)OC(C)(C)C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.

What is the InChIKey of tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate?

The InChIKey is RSWUWBZCQRZVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN6O6S/c1-30(2,3)43-29(40)34-15-13-26(38)33-14-6-16-36(44(5,41)42)25-18-24-23(17-22(25)19-7-8-19)27(28(39)32-4)37(35-24)21-11-9-20(31)10-12-21/h9-12,17-19H,6-8,13-16H2,1-5H3,(H,32,39)(H,33,38)(H,34,40).

What are the key properties of tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 691.65 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 67962379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).