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

C38H56F2N6O9 — CID 146318750

About tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-[2-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 146318750) has the molecular formula C38H56F2N6O9 and a molecular weight of 778.89 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-[2-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 146318750
• Molecular Formula: C38H56F2N6O9
• Molecular Weight: 778.89 g/mol
• Exact Mass: 778.41
• IUPAC Name: tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-[2-(2-hydroxyethoxy)ethoxy]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)NCCOCCOCCO)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H56F2N6O9/c1-24(43(5)37(52)55-38(2,3)4)33(48)42-31(25-10-8-7-9-11-25)35(50)45-13-15-46(16-14-45)36(51)32-30(26-22-27(39)28(40)23-29(26)44(32)6)34(49)41-12-18-53-20-21-54-19-17-47/h22-25,31,47H,7-21H2,1-6H3,(H,41,49)(H,42,48)
• InChIKey: ZKFPUTKJVJINBR-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 171.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.89
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 146318750) is tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-[2-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]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)NCCOCCOCCO)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-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is ZKFPUTKJVJINBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56F2N6O9/c1-24(43(5)37(52)55-38(2,3)4)33(48)42-31(25-10-8-7-9-11-25)35(50)45-13-15-46(16-14-45)36(51)32-30(26-22-27(39)28(40)23-29(26)44(32)6)34(49)41-12-18-53-20-21-54-19-17-47/h22-25,31,47H,7-21H2,1-6H3,(H,41,49)(H,42,48).

What are the key properties of tert-butyl N-[1-[[1-cyclohexyl-2-[4-[5,6-difluoro-3-[2-[2-(2-hydroxyethoxy)ethoxy]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-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 778.89 g/mol, XLogP of 2.82, 15 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 146318750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).