17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide

C97H118FN13O14 — CID 156550955

About 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide

17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide (PubChem CID 156550955) has the molecular formula C97H118FN13O14 and a molecular weight of 1709.09 g/mol. Its IUPAC name is 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide.

Molecular Properties

• Compound Name: 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide
• PubChem CID: 156550955
• Molecular Formula: C97H118FN13O14
• Molecular Weight: 1709.09 g/mol
• Exact Mass: 1707.89
• IUPAC Name: 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide
• SMILES: Cc1cc(O[C@@H]2C(C)(C)[C@@H](NC(=O)c3ccc(N4CCO[C@@H](CN5CCN(c6ccc(C(=O)N[C@@H]7CCC(=O)NC7=O)c(F)c6)CC5)C4)cc3)C2(C)CCC2(C)[C@@H](NC(=O)c3ccc(N4CCC(CN5CCOCCCCOc6ccc(C(=O)NC7CCC(=O)NC7=O)cc6OC6CC5C6)CC4)cc3)C(C)(C)[C@@H]2Oc2cc(C)c(C#N)c(C)c2)cc(C)c1C#N
• InChI: InChI=1S/C97H118FN13O14/c1-58-45-70(46-59(2)75(58)53-99)124-92-94(5,6)90(105-84(114)63-13-18-66(19-14-63)108-33-29-62(30-34-108)55-110-39-43-120-41-11-12-42-122-80-26-17-65(49-81(80)123-72-50-69(110)51-72)86(116)101-78-24-27-82(112)103-88(78)118)96(92,9)31-32-97(10)91(95(7,8)93(97)125-71-47-60(3)76(54-100)61(4)48-71)106-85(115)64-15-20-67(21-16-64)111-40-44-121-73(57-111)56-107-35-37-109(38-36-107)68-22-23-74(77(98)52-68)87(117)102-79-25-28-83(113)104-89(79)119/h13-23,26,45-49,52,62,69,72-73,78-79,90-93H,11-12,24-25,27-44,50-51,55-57H2,1-10H3,(H,101,116)(H,102,117)(H,105,114)(H,106,115)(H,103,112,118)(H,104,113,119)/t69?,72?,73-,78?,79+,90-,91+,92-,93+,96?,97?/m0/s1
• InChIKey: LJFAABSSWNOGEL-PMTSIXGMSA-N
• XLogP: 10.88
• TPSA: 327.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1709.09
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide?

The IUPAC name of 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide (CID 156550955) is 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide.

What is the SMILES notation for 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide?

The canonical SMILES for 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide is Cc1cc(O[C@@H]2C(C)(C)[C@@H](NC(=O)c3ccc(N4CCO[C@@H](CN5CCN(c6ccc(C(=O)N[C@@H]7CCC(=O)NC7=O)c(F)c6)CC5)C4)cc3)C2(C)CCC2(C)[C@@H](NC(=O)c3ccc(N4CCC(CN5CCOCCCCOc6ccc(C(=O)NC7CCC(=O)NC7=O)cc6OC6CC5C6)CC4)cc3)C(C)(C)[C@@H]2Oc2cc(C)c(C#N)c(C)c2)cc(C)c1C#N.

What is the InChIKey of 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide?

The InChIKey is LJFAABSSWNOGEL-PMTSIXGMSA-N. The full InChI is InChI=1S/C97H118FN13O14/c1-58-45-70(46-59(2)75(58)53-99)124-92-94(5,6)90(105-84(114)63-13-18-66(19-14-63)108-33-29-62(30-34-108)55-110-39-43-120-41-11-12-42-122-80-26-17-65(49-81(80)123-72-50-69(110)51-72)86(116)101-78-24-27-82(112)103-88(78)118)96(92,9)31-32-97(10)91(95(7,8)93(97)125-71-47-60(3)76(54-100)61(4)48-71)106-85(115)64-15-20-67(21-16-64)111-40-44-121-73(57-111)56-107-35-37-109(38-36-107)68-22-23-74(77(98)52-68)87(117)102-79-25-28-83(113)104-89(79)119/h13-23,26,45-49,52,62,69,72-73,78-79,90-93H,11-12,24-25,27-44,50-51,55-57H2,1-10H3,(H,101,116)(H,102,117)(H,105,114)(H,106,115)(H,103,112,118)(H,104,113,119)/t69?,72?,73-,78?,79+,90-,91+,92-,93+,96?,97?/m0/s1.

What are the key properties of 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide?

17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide has a molecular weight of 1709.09 g/mol, XLogP of 10.88, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[[1-[4-[[(1S,3S)-3-(4-cyano-3,5-dimethylphenoxy)-2-[2-[(2R,4R)-2-(4-cyano-3,5-dimethylphenoxy)-4-[[4-[(2S)-2-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperazin-1-yl]methyl]morpholin-4-yl]benzoyl]amino]-1,3,3-trimethylcyclobutyl]ethyl]-2,4,4-trimethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]-N-(2,6-dioxopiperidin-3-yl)-2,9,14-trioxa-17-azatricyclo[16.1.1.03,8]icosa-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 156550955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).