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]propanoic acid

C38H46ClN5O9S — CID 166694306

About 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]propanoic acid

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]propanoic acid (PubChem CID 166694306) has the molecular formula C38H46ClN5O9S and a molecular weight of 784.33 g/mol. Its IUPAC name is 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]propanoic acid.

Molecular Properties

• Compound Name: 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]propanoic acid
• PubChem CID: 166694306
• Molecular Formula: C38H46ClN5O9S
• Molecular Weight: 784.33 g/mol
• Exact Mass: 783.27
• IUPAC Name: 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]propanoic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCOCCOCCC(=O)O)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C38H46ClN5O9S/c1-25-26(2)54-38-35(25)36(28-4-6-29(39)7-5-28)41-32(37-43-42-27(3)44(37)38)24-33(45)40-30-8-10-31(11-9-30)53-23-22-52-21-20-51-19-18-50-17-16-49-15-14-48-13-12-34(46)47/h4-11,32H,12-24H2,1-3H3,(H,40,45)(H,46,47)/t32-/m0/s1
• InChIKey: NUHPHAJOPNRQSN-YTTGMZPUSA-N
• XLogP: 5.76
• TPSA: 164.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.33
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
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 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]propanoic acid?

The IUPAC name of 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]propanoic acid (CID 166694306) is 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]propanoic acid.

What is the SMILES notation for 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]propanoic acid?

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

What is the InChIKey of 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]propanoic acid?

The InChIKey is NUHPHAJOPNRQSN-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H46ClN5O9S/c1-25-26(2)54-38-35(25)36(28-4-6-29(39)7-5-28)41-32(37-43-42-27(3)44(37)38)24-33(45)40-30-8-10-31(11-9-30)53-23-22-52-21-20-51-19-18-50-17-16-49-15-14-48-13-12-34(46)47/h4-11,32H,12-24H2,1-3H3,(H,40,45)(H,46,47)/t32-/m0/s1.

What are the key properties of 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]propanoic acid?

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]propanoic acid has a molecular weight of 784.33 g/mol, XLogP of 5.76, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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]propanoic acid is sourced from PubChem (CID 166694306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).