2-[2-[[(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]-2-oxoethoxy]ethyl 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate

C52H59FN10O11S2 — CID 168945876

About 2-[2-[[(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]-2-oxoethoxy]ethyl 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate

2-[2-[[(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]-2-oxoethoxy]ethyl 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate (PubChem CID 168945876) has the molecular formula C52H59FN10O11S2 and a molecular weight of 1083.23 g/mol. Its IUPAC name is 2-[2-[[(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]-2-oxoethoxy]ethyl 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: 2-[2-[[(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]-2-oxoethoxy]ethyl 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate
• PubChem CID: 168945876
• Molecular Formula: C52H59FN10O11S2
• Molecular Weight: 1083.23 g/mol
• Exact Mass: 1082.38
• IUPAC Name: 2-[2-[[(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]-2-oxoethoxy]ethyl 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)OCCOCC(=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/C52H59FN10O11S2/c1-7-76(70,71)62-38-18-14-34(22-40(38)74-30(3)32-12-16-36(53)17-13-32)44-43(47(54)66)48(61-60-44)58-41-19-15-35(25-55-41)51(69)73-21-20-72-27-42(65)59-46(52(4,5)6)50(68)63-26-37(64)23-39(63)49(67)56-24-31-8-10-33(11-9-31)45-29(2)57-28-75-45/h8-19,22,25,28,30,37,39,46,62,64H,7,20-21,23-24,26-27H2,1-6H3,(H2,54,66)(H,56,67)(H,59,65)(H2,55,58,60,61)/t30-,37+,39-,46+/m0/s1
• InChIKey: MARZFOHLFNRMHD-RTVWCPLLSA-N
• XLogP: 5.77
• TPSA: 299.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.23
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(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]-2-oxoethoxy]ethyl 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 2-[2-[[(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]-2-oxoethoxy]ethyl 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate (CID 168945876) is 2-[2-[[(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]-2-oxoethoxy]ethyl 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 2-[2-[[(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]-2-oxoethoxy]ethyl 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 2-[2-[[(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]-2-oxoethoxy]ethyl 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)OCCOCC(=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 2-[2-[[(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]-2-oxoethoxy]ethyl 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate?

The InChIKey is MARZFOHLFNRMHD-RTVWCPLLSA-N. The full InChI is InChI=1S/C52H59FN10O11S2/c1-7-76(70,71)62-38-18-14-34(22-40(38)74-30(3)32-12-16-36(53)17-13-32)44-43(47(54)66)48(61-60-44)58-41-19-15-35(25-55-41)51(69)73-21-20-72-27-42(65)59-46(52(4,5)6)50(68)63-26-37(64)23-39(63)49(67)56-24-31-8-10-33(11-9-31)45-29(2)57-28-75-45/h8-19,22,25,28,30,37,39,46,62,64H,7,20-21,23-24,26-27H2,1-6H3,(H2,54,66)(H,56,67)(H,59,65)(H2,55,58,60,61)/t30-,37+,39-,46+/m0/s1.

What are the key properties of 2-[2-[[(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]-2-oxoethoxy]ethyl 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate?

2-[2-[[(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]-2-oxoethoxy]ethyl 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 1083.23 g/mol, XLogP of 5.77, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(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]-2-oxoethoxy]ethyl 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 168945876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).