(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[10-[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]-10-oxodecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C77H100F2N12O8S — CID 162482483

About (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[10-[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]-10-oxodecoxy]-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-[10-[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]-10-oxodecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 162482483) has the molecular formula C77H100F2N12O8S and a molecular weight of 1391.79 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[10-[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]-10-oxodecoxy]-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-[10-[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]-10-oxodecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 162482483
• Molecular Formula: C77H100F2N12O8S
• Molecular Weight: 1391.79 g/mol
• Exact Mass: 1390.75
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[10-[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]-10-oxodecoxy]-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)CCCCCCCCCOc4cc(-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/C77H100F2N12O8S/c1-46(2)83-70(94)56-40-60(58(78)34-48(56)5)85-69-66-61(81-44-90(66)47(3)4)41-59(84-69)50-23-24-57-62(35-50)91(54-37-53(38-54)87-29-17-15-18-30-87)74(98)76(57)27-31-88(32-28-76)65(93)20-16-13-11-10-12-14-19-33-99-64-36-51(67-49(6)82-45-100-67)21-22-52(64)42-80-71(95)63-39-55(92)43-89(63)72(96)68(75(7,8)9)86-73(97)77(79)25-26-77/h21-24,34-36,40-41,44-47,53-55,63,68,92H,10-20,25-33,37-39,42-43H2,1-9H3,(H,80,95)(H,83,94)(H,84,85)(H,86,97)/t53?,54?,55-,63+,68-/m1/s1
• InChIKey: XFKSOSDVKVIRAO-WJEAOHMASA-N
• XLogP: 12.47
• TPSA: 236.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.79
LogP ≤ 5	12.47
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-[10-[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]-10-oxodecoxy]-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-[10-[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]-10-oxodecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 162482483) is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[10-[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]-10-oxodecoxy]-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-[10-[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]-10-oxodecoxy]-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-[10-[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]-10-oxodecoxy]-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)CCCCCCCCCOc4cc(-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-[10-[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]-10-oxodecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is XFKSOSDVKVIRAO-WJEAOHMASA-N. The full InChI is InChI=1S/C77H100F2N12O8S/c1-46(2)83-70(94)56-40-60(58(78)34-48(56)5)85-69-66-61(81-44-90(66)47(3)4)41-59(84-69)50-23-24-57-62(35-50)91(54-37-53(38-54)87-29-17-15-18-30-87)74(98)76(57)27-31-88(32-28-76)65(93)20-16-13-11-10-12-14-19-33-99-64-36-51(67-49(6)82-45-100-67)21-22-52(64)42-80-71(95)63-39-55(92)43-89(63)72(96)68(75(7,8)9)86-73(97)77(79)25-26-77/h21-24,34-36,40-41,44-47,53-55,63,68,92H,10-20,25-33,37-39,42-43H2,1-9H3,(H,80,95)(H,83,94)(H,84,85)(H,86,97)/t53?,54?,55-,63+,68-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[10-[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]-10-oxodecoxy]-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-[10-[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]-10-oxodecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1391.79 g/mol, XLogP of 12.47, 26 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-[10-[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]-10-oxodecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 162482483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).