tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate

C79H82FN9O10 — CID 170735847

About tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 170735847) has the molecular formula C79H82FN9O10 and a molecular weight of 1336.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 170735847
• Molecular Formula: C79H82FN9O10
• Molecular Weight: 1336.58 g/mol
• Exact Mass: 1335.62
• IUPAC Name: tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
• SMILES: CO[C@@H](C)COc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C[C@@H]4C)cc3)c2n1
• InChI: InChI=1S/C79H82FN9O10/c1-48-42-85(43-52-26-31-64-66(38-52)84(7)76(93)89(64)65-32-33-68(90)81-74(65)91)36-37-87(48)75(92)54-27-24-51(25-28-54)47-97-73-71(59(53-29-30-53)39-60-67(41-69(82-72(60)73)96-46-49(2)95-8)98-58-34-35-86(44-58)77(94)99-78(4,5)6)70-50(3)62(80)40-63-61(70)45-88(83-63)79(55-18-12-9-13-19-55,56-20-14-10-15-21-56)57-22-16-11-17-23-57/h9-28,31,38-41,45,48-49,53,58,65H,29-30,32-37,42-44,46-47H2,1-8H3,(H,81,90,91)/t48-,49-,58-,65?/m0/s1
• InChIKey: YXVZYPZIFDPNBN-GLVXHLHMSA-N
• XLogP: 12.78
• TPSA: 193.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.58
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 170735847) is tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate is CO[C@@H](C)COc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(C3CC3)c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(OCc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C[C@@H]4C)cc3)c2n1.

What is the InChIKey of tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is YXVZYPZIFDPNBN-GLVXHLHMSA-N. The full InChI is InChI=1S/C79H82FN9O10/c1-48-42-85(43-52-26-31-64-66(38-52)84(7)76(93)89(64)65-32-33-68(90)81-74(65)91)36-37-87(48)75(92)54-27-24-51(25-28-54)47-97-73-71(59(53-29-30-53)39-60-67(41-69(82-72(60)73)96-46-49(2)95-8)98-58-34-35-86(44-58)77(94)99-78(4,5)6)70-50(3)62(80)40-63-61(70)45-88(83-63)79(55-18-12-9-13-19-55,56-20-14-10-15-21-56)57-22-16-11-17-23-57/h9-28,31,38-41,45,48-49,53,58,65H,29-30,32-37,42-44,46-47H2,1-8H3,(H,81,90,91)/t48-,49-,58-,65?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 1336.58 g/mol, XLogP of 12.78, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[6-cyclopropyl-8-[[4-[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 170735847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).