(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H63F3N6O9 — CID 122423076

About (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122423076) has the molecular formula C52H63F3N6O9 and a molecular weight of 973.10 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122423076
• Molecular Formula: C52H63F3N6O9
• Molecular Weight: 973.10 g/mol
• Exact Mass: 972.46
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCOc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(C(F)(F)F)c4)C3(C)C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H63F3N6O9/c1-31-42(69-30-58-31)33-14-12-32(13-15-33)27-57-45(65)40-24-36(62)28-61(40)46(66)43(49(2,3)4)59-41(63)29-67-22-10-9-11-23-68-37-19-16-34(17-20-37)44(64)60-47-50(5,6)48(51(47,7)8)70-38-21-18-35(26-56)39(25-38)52(53,54)55/h12-21,25,30,36,40,43,47-48,62H,9-11,22-24,27-29H2,1-8H3,(H,57,65)(H,59,63)(H,60,64)/t36-,40+,43-,47?,48?/m1/s1
• InChIKey: BRPAFRKFDSGTKH-JFUZHYOJSA-N
• XLogP: 7.53
• TPSA: 205.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.10
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122423076) is (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCOc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(C(F)(F)F)c4)C3(C)C)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BRPAFRKFDSGTKH-JFUZHYOJSA-N. The full InChI is InChI=1S/C52H63F3N6O9/c1-31-42(69-30-58-31)33-14-12-32(13-15-33)27-57-45(65)40-24-36(62)28-61(40)46(66)43(49(2,3)4)59-41(63)29-67-22-10-9-11-23-68-37-19-16-34(17-20-37)44(64)60-47-50(5,6)48(51(47,7)8)70-38-21-18-35(26-56)39(25-38)52(53,54)55/h12-21,25,30,36,40,43,47-48,62H,9-11,22-24,27-29H2,1-8H3,(H,57,65)(H,59,63)(H,60,64)/t36-,40+,43-,47?,48?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 973.10 g/mol, XLogP of 7.53, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[5-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122423076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).