tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C36H52F2N6O8 — CID 146318867

About tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 146318867) has the molecular formula C36H52F2N6O8 and a molecular weight of 734.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 146318867
• Molecular Formula: C36H52F2N6O8
• Molecular Weight: 734.84 g/mol
• Exact Mass: 734.38
• IUPAC Name: tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(C(=O)NC(C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCO)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H52F2N6O8/c1-22(41(5)35(50)52-36(2,3)4)31(46)40-29(23-10-8-7-9-11-23)33(48)43-13-15-44(16-14-43)34(49)30-28(32(47)39-12-18-51-19-17-45)24-20-25(37)26(38)21-27(24)42(30)6/h20-23,29,45H,7-19H2,1-6H3,(H,39,47)(H,40,46)
• InChIKey: XUQFPGGYPKPWTC-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 162.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.84
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 146318867) is tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCO)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is XUQFPGGYPKPWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52F2N6O8/c1-22(41(5)35(50)52-36(2,3)4)31(46)40-29(23-10-8-7-9-11-23)33(48)43-13-15-44(16-14-43)34(49)30-28(32(47)39-12-18-51-19-17-45)24-20-25(37)26(38)21-27(24)42(30)6/h20-23,29,45H,7-19H2,1-6H3,(H,39,47)(H,40,46).

What are the key properties of tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 734.84 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 146318867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).