(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C75H96F2N12O8S — CID 162482366

About (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 162482366) has the molecular formula C75H96F2N12O8S and a molecular weight of 1363.73 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 162482366
• Molecular Formula: C75H96F2N12O8S
• Molecular Weight: 1363.73 g/mol
• Exact Mass: 1362.72
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)CCCCCCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
• InChI: InChI=1S/C75H96F2N12O8S/c1-44(2)81-68(92)54-38-58(56(76)32-46(54)5)83-67-64-59(79-42-88(64)45(3)4)39-57(82-67)48-21-22-55-60(33-48)89(52-35-51(36-52)85-27-15-13-16-28-85)72(96)74(55)25-29-86(30-26-74)63(91)18-14-11-10-12-17-31-97-62-34-49(65-47(6)80-43-98-65)19-20-50(62)40-78-69(93)61-37-53(90)41-87(61)70(94)66(73(7,8)9)84-71(95)75(77)23-24-75/h19-22,32-34,38-39,42-45,51-53,61,66,90H,10-18,23-31,35-37,40-41H2,1-9H3,(H,78,93)(H,81,92)(H,82,83)(H,84,95)/t51?,52?,53-,61+,66-/m1/s1
• InChIKey: BBEJVTKSGAJEHI-PCMGMHCBSA-N
• XLogP: 11.69
• TPSA: 236.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.73
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 162482366) is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)CCCCCCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is BBEJVTKSGAJEHI-PCMGMHCBSA-N. The full InChI is InChI=1S/C75H96F2N12O8S/c1-44(2)81-68(92)54-38-58(56(76)32-46(54)5)83-67-64-59(79-42-88(64)45(3)4)39-57(82-67)48-21-22-55-60(33-48)89(52-35-51(36-52)85-27-15-13-16-28-85)72(96)74(55)25-29-86(30-26-74)63(91)18-14-11-10-12-17-31-97-62-34-49(65-47(6)80-43-98-65)19-20-50(62)40-78-69(93)61-37-53(90)41-87(61)70(94)66(73(7,8)9)84-71(95)75(77)23-24-75/h19-22,32-34,38-39,42-45,51-53,61,66,90H,10-18,23-31,35-37,40-41H2,1-9H3,(H,78,93)(H,81,92)(H,82,83)(H,84,95)/t51?,52?,53-,61+,66-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1363.73 g/mol, XLogP of 11.69, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[8-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-yl]-8-oxooctoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 162482366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).