tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C42H60ClN5O9 — CID 170325418

About tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 170325418) has the molecular formula C42H60ClN5O9 and a molecular weight of 814.42 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 170325418
• Molecular Formula: C42H60ClN5O9
• Molecular Weight: 814.42 g/mol
• Exact Mass: 813.41
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c(Cl)c1)n2C[C@H](C)N1CCOCC1
• InChI: InChI=1S/C42H60ClN5O9/c1-30(47-14-17-51-18-15-47)29-48-37-10-9-34(40-31(2)46-57-32(40)3)28-36(37)45-39(48)12-8-33-7-11-38(35(43)27-33)55-26-25-54-24-23-53-22-21-52-20-19-50-16-13-44-41(49)56-42(4,5)6/h7,9-11,27-28,30H,8,12-26,29H2,1-6H3,(H,44,49)/t30-/m0/s1
• InChIKey: KCZMCLQTBZFWIV-PMERELPUSA-N
• XLogP: 6.44
• TPSA: 140.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.42
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 170325418) is tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c(Cl)c1)n2C[C@H](C)N1CCOCC1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is KCZMCLQTBZFWIV-PMERELPUSA-N. The full InChI is InChI=1S/C42H60ClN5O9/c1-30(47-14-17-51-18-15-47)29-48-37-10-9-34(40-31(2)46-57-32(40)3)28-36(37)45-39(48)12-8-33-7-11-38(35(43)27-33)55-26-25-54-24-23-53-22-21-52-20-19-50-16-13-44-41(49)56-42(4,5)6/h7,9-11,27-28,30H,8,12-26,29H2,1-6H3,(H,44,49)/t30-/m0/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 814.42 g/mol, XLogP of 6.44, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170325418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).