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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

C79H85Cl2N15O11S2 — CID 158417020

About 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 158417020) has the molecular formula C79H85Cl2N15O11S2 and a molecular weight of 1555.68 g/mol. Its IUPAC name is 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 158417020
• Molecular Formula: C79H85Cl2N15O11S2
• Molecular Weight: 1555.68 g/mol
• Exact Mass: 1553.54
• IUPAC Name: 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCCCCCC(=O)CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)CNc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C39H41ClN8O5S.C21H27N3O4.C19H17ClN4O2S/c1-21-22(2)54-39-34(21)35(24-11-13-25(40)14-12-24)43-30(36-46-45-23(3)48(36)39)18-33(51)41-17-6-4-5-8-26(49)19-42-29-10-7-9-27-28(29)20-47(38(27)53)31-15-16-32(50)44-37(31)52;1-2-3-4-5-7-14(25)12-22-17-9-6-8-15-16(17)13-24(21(15)28)18-10-11-19(26)23-20(18)27;1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h7,9-14,30-31,42H,4-6,8,15-20H2,1-3H3,(H,41,51)(H,44,50,52);6,8-9,18,22H,2-5,7,10-13H2,1H3,(H,23,26,27);4-7,14H,8H2,1-3H3,(H,25,26)/t30-,31?;;14-/m0.0/s1
• InChIKey: HAAFEJHMHAHANJ-FSAYOJIDSA-N
• XLogP: 11.98
• TPSA: 343.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.68
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 158417020) is 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCCCC(=O)CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)CNc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.

What is the InChIKey of 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HAAFEJHMHAHANJ-FSAYOJIDSA-N. The full InChI is InChI=1S/C39H41ClN8O5S.C21H27N3O4.C19H17ClN4O2S/c1-21-22(2)54-39-34(21)35(24-11-13-25(40)14-12-24)43-30(36-46-45-23(3)48(36)39)18-33(51)41-17-6-4-5-8-26(49)19-42-29-10-7-9-27-28(29)20-47(38(27)53)31-15-16-32(50)44-37(31)52;1-2-3-4-5-7-14(25)12-22-17-9-6-8-15-16(17)13-24(21(15)28)18-10-11-19(26)23-20(18)27;1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h7,9-14,30-31,42H,4-6,8,15-20H2,1-3H3,(H,41,51)(H,44,50,52);6,8-9,18,22H,2-5,7,10-13H2,1H3,(H,23,26,27);4-7,14H,8H2,1-3H3,(H,25,26)/t30-,31?;;14-/m0.0/s1.

What are the key properties of 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?

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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1555.68 g/mol, XLogP of 11.98, 25 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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]acetic acid;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]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-6-oxoheptyl]acetamide;3-[3-oxo-7-(2-oxooctylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 158417020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).