3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C39H48ClN5O8S — CID 166694390

About 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 166694390) has the molecular formula C39H48ClN5O8S and a molecular weight of 782.36 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 166694390
• Molecular Formula: C39H48ClN5O8S
• Molecular Weight: 782.36 g/mol
• Exact Mass: 781.29
• IUPAC Name: 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CCCOCCOCCOCCOCCOCCC(=O)O)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C39H48ClN5O8S/c1-26-27(2)54-39-36(26)37(30-8-10-31(40)11-9-30)42-33(38-44-43-28(3)45(38)39)25-34(46)41-32-12-6-29(7-13-32)5-4-15-49-17-19-51-21-23-53-24-22-52-20-18-50-16-14-35(47)48/h6-13,33H,4-5,14-25H2,1-3H3,(H,41,46)(H,47,48)/t33-/m0/s1
• InChIKey: RHMXVQAOLKIFFE-XIFFEERXSA-N
• XLogP: 6.32
• TPSA: 155.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.36
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 166694390) is 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CCCOCCOCCOCCOCCOCCC(=O)O)cc1)c1nnc(C)n1-2.

What is the InChIKey of 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is RHMXVQAOLKIFFE-XIFFEERXSA-N. The full InChI is InChI=1S/C39H48ClN5O8S/c1-26-27(2)54-39-36(26)37(30-8-10-31(40)11-9-30)42-33(38-44-43-28(3)45(38)39)25-34(46)41-32-12-6-29(7-13-32)5-4-15-49-17-19-51-21-23-53-24-22-52-20-18-50-16-14-35(47)48/h6-13,33H,4-5,14-25H2,1-3H3,(H,41,46)(H,47,48)/t33-/m0/s1.

What are the key properties of 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 782.36 g/mol, XLogP of 6.32, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[3-[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]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 166694390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).