[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate

C53H61FN10O10S2 — CID 168945514

About [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate

[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate (PubChem CID 168945514) has the molecular formula C53H61FN10O10S2 and a molecular weight of 1081.26 g/mol. Its IUPAC name is [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate
• PubChem CID: 168945514
• Molecular Formula: C53H61FN10O10S2
• Molecular Weight: 1081.26 g/mol
• Exact Mass: 1080.40
• IUPAC Name: [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate
• SMILES: CCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3ccc(C(=O)OCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)c2C(N)=O)cc1O[C@@H](C)c1ccc(F)cc1
• InChI: InChI=1S/C53H61FN10O10S2/c1-7-76(71,72)63-39-21-17-35(24-41(39)74-31(3)33-15-19-37(54)20-16-33)45-44(48(55)67)49(62-61-45)59-42-22-18-36(27-56-42)52(70)73-23-9-8-10-43(66)60-47(53(4,5)6)51(69)64-28-38(65)25-40(64)50(68)57-26-32-11-13-34(14-12-32)46-30(2)58-29-75-46/h11-22,24,27,29,31,38,40,47,63,65H,7-10,23,25-26,28H2,1-6H3,(H2,55,67)(H,57,68)(H,60,66)(H2,56,59,61,62)/t31-,38+,40-,47+/m0/s1
• InChIKey: GQXPMWVEWWHRJZ-RTEPWYPMSA-N
• XLogP: 6.92
• TPSA: 290.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1081.26
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	7
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 [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate?

The IUPAC name of [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate (CID 168945514) is [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate.

What is the SMILES notation for [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate?

The canonical SMILES for [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate is CCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3ccc(C(=O)OCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)c2C(N)=O)cc1O[C@@H](C)c1ccc(F)cc1.

What is the InChIKey of [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate?

The InChIKey is GQXPMWVEWWHRJZ-RTEPWYPMSA-N. The full InChI is InChI=1S/C53H61FN10O10S2/c1-7-76(71,72)63-39-21-17-35(24-41(39)74-31(3)33-15-19-37(54)20-16-33)45-44(48(55)67)49(62-61-45)59-42-22-18-36(27-56-42)52(70)73-23-9-8-10-43(66)60-47(53(4,5)6)51(69)64-28-38(65)25-40(64)50(68)57-26-32-11-13-34(14-12-32)46-30(2)58-29-75-46/h11-22,24,27,29,31,38,40,47,63,65H,7-10,23,25-26,28H2,1-6H3,(H2,55,67)(H,57,68)(H,60,66)(H2,56,59,61,62)/t31-,38+,40-,47+/m0/s1.

What are the key properties of [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate?

[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 1081.26 g/mol, XLogP of 6.92, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 168945514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).