tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C42H54ClN5O9S — CID 168737083

About tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 168737083) has the molecular formula C42H54ClN5O9S and a molecular weight of 840.44 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 168737083
• Molecular Formula: C42H54ClN5O9S
• Molecular Weight: 840.44 g/mol
• Exact Mass: 839.33
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C42H54ClN5O9S/c1-28-29(2)58-41-38(28)39(31-7-9-32(43)10-8-31)45-35(40-47-46-30(3)48(40)41)27-36(49)44-33-11-13-34(14-12-33)56-26-25-55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-37(50)57-42(4,5)6/h7-14,35H,15-27H2,1-6H3,(H,44,49)/t35-/m0/s1
• InChIKey: PERKEMIOTQNLEN-DHUJRADRSA-N
• XLogP: 7.02
• TPSA: 153.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.44
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 168737083) is tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is PERKEMIOTQNLEN-DHUJRADRSA-N. The full InChI is InChI=1S/C42H54ClN5O9S/c1-28-29(2)58-41-38(28)39(31-7-9-32(43)10-8-31)45-35(40-47-46-30(3)48(40)41)27-36(49)44-33-11-13-34(14-12-33)56-26-25-55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-37(50)57-42(4,5)6/h7-14,35H,15-27H2,1-6H3,(H,44,49)/t35-/m0/s1.

What are the key properties of tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 840.44 g/mol, XLogP of 7.02, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 168737083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).