(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide

C74H89FN10O10S — CID 175798470

About (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide (PubChem CID 175798470) has the molecular formula C74H89FN10O10S and a molecular weight of 1329.65 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 175798470
• Molecular Formula: C74H89FN10O10S
• Molecular Weight: 1329.65 g/mol
• Exact Mass: 1328.65
• IUPAC Name: (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C(NC(=O)C4(F)CC4)C(C)(C)C)c4cccc(-c5scnc5C)c4)c3)c2ncn1C1CCC(O)CC1
• InChI: InChI=1S/C74H89FN10O10S/c1-49-66(96-48-80-49)55-25-16-24-54(42-55)59(81-70(90)60-43-58(87)46-83(60)71(91)67(73(2,3)4)82-72(92)74(75)31-32-74)44-62(89)78-34-36-94-38-40-95-39-37-93-35-30-61(88)77-33-14-6-5-9-17-50-18-15-19-51(41-50)45-84-65(53-22-12-8-13-23-53)63(52-20-10-7-11-21-52)64-68(76)85(47-79-69(64)84)56-26-28-57(86)29-27-56/h7-8,10-13,15-16,18-25,41-42,47-48,56-60,67,76,86-87H,5-6,14,26-40,43-46H2,1-4H3,(H,77,88)(H,78,89)(H,81,90)(H,82,92)/b76-68-/t56?,57?,58-,59+,60+,67?/m1/s1
• InChIKey: UUQKRJCHUVQTEL-ZYNVSXOISA-N
• XLogP: 9.04
• TPSA: 264.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1329.65
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide (CID 175798470) is (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CCOCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C(NC(=O)C4(F)CC4)C(C)(C)C)c4cccc(-c5scnc5C)c4)c3)c2ncn1C1CCC(O)CC1.

What is the InChIKey of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide?

The InChIKey is UUQKRJCHUVQTEL-ZYNVSXOISA-N. The full InChI is InChI=1S/C74H89FN10O10S/c1-49-66(96-48-80-49)55-25-16-24-54(42-55)59(81-70(90)60-43-58(87)46-83(60)71(91)67(73(2,3)4)82-72(92)74(75)31-32-74)44-62(89)78-34-36-94-38-40-95-39-37-93-35-30-61(88)77-33-14-6-5-9-17-50-18-15-19-51(41-50)45-84-65(53-22-12-8-13-23-53)63(52-20-10-7-11-21-52)64-68(76)85(47-79-69(64)84)56-26-28-57(86)29-27-56/h7-8,10-13,15-16,18-25,41-42,47-48,56-60,67,76,86-87H,5-6,14,26-40,43-46H2,1-4H3,(H,77,88)(H,78,89)(H,81,90)(H,82,92)/b76-68-/t56?,57?,58-,59+,60+,67?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 1329.65 g/mol, XLogP of 9.04, 30 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[2-[2-[3-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-[3-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175798470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).