tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate

C62H79ClN8O13S — CID 87316577

About tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate (PubChem CID 87316577) has the molecular formula C62H79ClN8O13S and a molecular weight of 1211.88 g/mol. Its IUPAC name is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate
• PubChem CID: 87316577
• Molecular Formula: C62H79ClN8O13S
• Molecular Weight: 1211.88 g/mol
• Exact Mass: 1210.52
• IUPAC Name: tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate
• SMILES: COC1CCC(N(C)c2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4c3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn4C(=O)OC(C)(C)C)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C62H79ClN8O13S/c1-59(2,3)82-56(73)69(57(74)83-60(4,5)6)54-53-49(70(64-54)58(75)84-61(7,8)9)15-14-16-51(53)81-52-35-43(68-33-31-67(32-34-68)38-40-29-30-62(10,11)37-47(40)39-17-19-41(63)20-18-39)23-27-46(52)55(72)65-85(78,79)45-26-28-48(50(36-45)71(76)77)66(12)42-21-24-44(80-13)25-22-42/h14-20,23,26-28,35-36,42,44H,21-22,24-25,29-34,37-38H2,1-13H3,(H,65,72)
• InChIKey: JLKHENKDIAQYJD-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 234.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.88
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate?

The IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate (CID 87316577) is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate is COC1CCC(N(C)c2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4c3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn4C(=O)OC(C)(C)C)cc2[N+](=O)[O-])CC1.

What is the InChIKey of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate?

The InChIKey is JLKHENKDIAQYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H79ClN8O13S/c1-59(2,3)82-56(73)69(57(74)83-60(4,5)6)54-53-49(70(64-54)58(75)84-61(7,8)9)15-14-16-51(53)81-52-35-43(68-33-31-67(32-34-68)38-40-29-30-62(10,11)37-47(40)39-17-19-41(63)20-18-39)23-27-46(52)55(72)65-85(78,79)45-26-28-48(50(36-45)71(76)77)66(12)42-21-24-44(80-13)25-22-42/h14-20,23,26-28,35-36,42,44H,21-22,24-25,29-34,37-38H2,1-13H3,(H,65,72).

What are the key properties of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate?

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate has a molecular weight of 1211.88 g/mol, XLogP of 13.15, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methoxycyclohexyl)-methylamino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]indazole-1-carboxylate is sourced from PubChem (CID 87316577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).