tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate

C48H57BrClN7O9S — CID 87316121

About tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate

tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate (PubChem CID 87316121) has the molecular formula C48H57BrClN7O9S and a molecular weight of 1023.45 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate
• PubChem CID: 87316121
• Molecular Formula: C48H57BrClN7O9S
• Molecular Weight: 1023.45 g/mol
• Exact Mass: 1021.28
• IUPAC Name: tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(NC(=O)OC(C)(C)C)ncc4Br)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H57BrClN7O9S/c1-47(2,3)66-46(59)53-44-26-43(39(49)29-52-44)65-42-24-35(56-20-18-55(19-21-56)30-33-14-17-48(4,5)27-38(33)32-6-8-34(50)9-7-32)10-12-37(42)45(58)54-67(62,63)36-11-13-40(41(25-36)57(60)61)51-28-31-15-22-64-23-16-31/h6-13,24-26,29,31,51H,14-23,27-28,30H2,1-5H3,(H,54,58)(H,52,53,59)
• InChIKey: ASPHIHSPEGUVFG-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 194.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.45
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate (CID 87316121) is tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(NC(=O)OC(C)(C)C)ncc4Br)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate?

The InChIKey is ASPHIHSPEGUVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57BrClN7O9S/c1-47(2,3)66-46(59)53-44-26-43(39(49)29-52-44)65-42-24-35(56-20-18-55(19-21-56)30-33-14-17-48(4,5)27-38(33)32-6-8-34(50)9-7-32)10-12-37(42)45(58)54-67(62,63)36-11-13-40(41(25-36)57(60)61)51-28-31-15-22-64-23-16-31/h6-13,24-26,29,31,51H,14-23,27-28,30H2,1-5H3,(H,54,58)(H,52,53,59).

What are the key properties of tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate?

tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate has a molecular weight of 1023.45 g/mol, XLogP of 10.29, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-bromo-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 87316121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).