[(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate

C52H64ClFN8O7S — CID 146398633

About [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate

[(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate (PubChem CID 146398633) has the molecular formula C52H64ClFN8O7S and a molecular weight of 999.65 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate
• PubChem CID: 146398633
• Molecular Formula: C52H64ClFN8O7S
• Molecular Weight: 999.65 g/mol
• Exact Mass: 998.43
• IUPAC Name: [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)[C@@H](OC(=O)COCCN2CCN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H64ClFN8O7S/c1-31(33-10-12-34(13-11-33)43-32(2)57-30-70-43)58-46(65)40-24-37(54)28-62(40)47(66)44(50(3,4)5)69-42(63)29-67-23-22-60-18-20-61(21-19-60)41-17-15-36(27-56-41)45(64)59-48-51(6,7)49(52(48,8)9)68-38-16-14-35(26-55)39(53)25-38/h10-17,25,27,30-31,37,40,44,48-49H,18-24,28-29H2,1-9H3,(H,58,65)(H,59,64)/t31-,37+,40-,44+,48?,49?/m0/s1
• InChIKey: ZGUOWFRXMCWTQE-NHPJDHHASA-N
• XLogP: 7.56
• TPSA: 179.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.65
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate?

The IUPAC name of [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate (CID 146398633) is [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate.

What is the SMILES notation for [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate?

The canonical SMILES for [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)[C@@H](OC(=O)COCCN2CCN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn3)CC2)C(C)(C)C)cc1.

What is the InChIKey of [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate?

The InChIKey is ZGUOWFRXMCWTQE-NHPJDHHASA-N. The full InChI is InChI=1S/C52H64ClFN8O7S/c1-31(33-10-12-34(13-11-33)43-32(2)57-30-70-43)58-46(65)40-24-37(54)28-62(40)47(66)44(50(3,4)5)69-42(63)29-67-23-22-60-18-20-61(21-19-60)41-17-15-36(27-56-41)45(64)59-48-51(6,7)49(52(48,8)9)68-38-16-14-35(26-55)39(53)25-38/h10-17,25,27,30-31,37,40,44,48-49H,18-24,28-29H2,1-9H3,(H,58,65)(H,59,64)/t31-,37+,40-,44+,48?,49?/m0/s1.

What are the key properties of [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate?

[(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate has a molecular weight of 999.65 g/mol, XLogP of 7.56, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-4-fluoro-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]acetate is sourced from PubChem (CID 146398633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).