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

C51H57FN10O10S2 — CID 168945607

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

[3-[[(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]-3-oxopropyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate (PubChem CID 168945607) has the molecular formula C51H57FN10O10S2 and a molecular weight of 1053.21 g/mol. Its IUPAC name is [3-[[(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]-3-oxopropyl] 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: [3-[[(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]-3-oxopropyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate
• PubChem CID: 168945607
• Molecular Formula: C51H57FN10O10S2
• Molecular Weight: 1053.21 g/mol
• Exact Mass: 1052.37
• IUPAC Name: [3-[[(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]-3-oxopropyl] 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)OCCC(=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/C51H57FN10O10S2/c1-7-74(69,70)61-37-18-14-33(22-39(37)72-29(3)31-12-16-35(52)17-13-31)43-42(46(53)65)47(60-59-43)57-40-19-15-34(25-54-40)50(68)71-21-20-41(64)58-45(51(4,5)6)49(67)62-26-36(63)23-38(62)48(66)55-24-30-8-10-32(11-9-30)44-28(2)56-27-73-44/h8-19,22,25,27,29,36,38,45,61,63H,7,20-21,23-24,26H2,1-6H3,(H2,53,65)(H,55,66)(H,58,64)(H2,54,57,59,60)/t29-,36+,38-,45+/m0/s1
• InChIKey: BMVXNOQQFHECTI-KGLLYYFPSA-N
• XLogP: 6.14
• TPSA: 290.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.21
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [3-[[(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]-3-oxopropyl] 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 [3-[[(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]-3-oxopropyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate (CID 168945607) is [3-[[(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]-3-oxopropyl] 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 [3-[[(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]-3-oxopropyl] 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 [3-[[(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]-3-oxopropyl] 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)OCCC(=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 [3-[[(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]-3-oxopropyl] 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]pyridine-3-carboxylate?

The InChIKey is BMVXNOQQFHECTI-KGLLYYFPSA-N. The full InChI is InChI=1S/C51H57FN10O10S2/c1-7-74(69,70)61-37-18-14-33(22-39(37)72-29(3)31-12-16-35(52)17-13-31)43-42(46(53)65)47(60-59-43)57-40-19-15-34(25-54-40)50(68)71-21-20-41(64)58-45(51(4,5)6)49(67)62-26-36(63)23-38(62)48(66)55-24-30-8-10-32(11-9-30)44-28(2)56-27-73-44/h8-19,22,25,27,29,36,38,45,61,63H,7,20-21,23-24,26H2,1-6H3,(H2,53,65)(H,55,66)(H,58,64)(H2,54,57,59,60)/t29-,36+,38-,45+/m0/s1.

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

[3-[[(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]-3-oxopropyl] 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 1053.21 g/mol, XLogP of 6.14, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(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]-3-oxopropyl] 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 168945607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).