11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide

C44H52ClN7O5S — CID 165101703

About 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide

11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide (PubChem CID 165101703) has the molecular formula C44H52ClN7O5S and a molecular weight of 826.46 g/mol. Its IUPAC name is 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide.

Molecular Properties

• Compound Name: 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide
• PubChem CID: 165101703
• Molecular Formula: C44H52ClN7O5S
• Molecular Weight: 826.46 g/mol
• Exact Mass: 825.34
• IUPAC Name: 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCC(=O)Nc1ccc(CC(=O)CC3CCC(=O)NC3=O)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C44H52ClN7O5S/c1-27-28(2)58-44-40(27)41(31-15-18-33(45)19-16-31)48-36(42-51-50-29(3)52(42)44)26-39(56)46-23-11-9-7-5-4-6-8-10-12-37(54)47-34-20-13-30(14-21-34)24-35(53)25-32-17-22-38(55)49-43(32)57/h13-16,18-21,32,36H,4-12,17,22-26H2,1-3H3,(H,46,56)(H,47,54)(H,49,55,57)/t32?,36-/m0/s1
• InChIKey: YKZYVBQISHQFNG-UYQMNGSLSA-N
• XLogP: 8.01
• TPSA: 164.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.46
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide?

The IUPAC name of 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide (CID 165101703) is 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide.

What is the SMILES notation for 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide?

The canonical SMILES for 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCC(=O)Nc1ccc(CC(=O)CC3CCC(=O)NC3=O)cc1)c1nnc(C)n1-2.

What is the InChIKey of 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide?

The InChIKey is YKZYVBQISHQFNG-UYQMNGSLSA-N. The full InChI is InChI=1S/C44H52ClN7O5S/c1-27-28(2)58-44-40(27)41(31-15-18-33(45)19-16-31)48-36(42-51-50-29(3)52(42)44)26-39(56)46-23-11-9-7-5-4-6-8-10-12-37(54)47-34-20-13-30(14-21-34)24-35(53)25-32-17-22-38(55)49-43(32)57/h13-16,18-21,32,36H,4-12,17,22-26H2,1-3H3,(H,46,56)(H,47,54)(H,49,55,57)/t32?,36-/m0/s1.

What are the key properties of 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide?

11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide has a molecular weight of 826.46 g/mol, XLogP of 8.01, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]undecanamide is sourced from PubChem (CID 165101703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).