methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C39H39ClN8O9S — CID 135143646

About methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 135143646) has the molecular formula C39H39ClN8O9S and a molecular weight of 831.31 g/mol. Its IUPAC name is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 135143646
• Molecular Formula: C39H39ClN8O9S
• Molecular Weight: 831.31 g/mol
• Exact Mass: 830.22
• IUPAC Name: methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCCCNC(=O)COc3cccc4c3C(O)N(C3CCC(=O)NC3=O)C4=O)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C39H39ClN8O9S/c1-19-30-32(21-9-11-22(40)12-10-21)43-24(17-29(51)56-3)34-46-45-20(2)47(34)39(30)58-33(19)36(53)42-16-5-4-15-41-28(50)18-57-26-8-6-7-23-31(26)38(55)48(37(23)54)25-13-14-27(49)44-35(25)52/h6-12,24-25,38,55H,4-5,13-18H2,1-3H3,(H,41,50)(H,42,53)(H,44,49,52)/t24-,25?,38?/m0/s1
• InChIKey: MBCUFRYRNJGCIR-NMWXDNGXSA-N
• XLogP: 3.01
• TPSA: 223.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.31
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 135143646) is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCCCNC(=O)COc3cccc4c3C(O)N(C3CCC(=O)NC3=O)C4=O)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is MBCUFRYRNJGCIR-NMWXDNGXSA-N. The full InChI is InChI=1S/C39H39ClN8O9S/c1-19-30-32(21-9-11-22(40)12-10-21)43-24(17-29(51)56-3)34-46-45-20(2)47(34)39(30)58-33(19)36(53)42-16-5-4-15-41-28(50)18-57-26-8-6-7-23-31(26)38(55)48(37(23)54)25-13-14-27(49)44-35(25)52/h6-12,24-25,38,55H,4-5,13-18H2,1-3H3,(H,41,50)(H,42,53)(H,44,49,52)/t24-,25?,38?/m0/s1.

What are the key properties of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 831.31 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 135143646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).