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

C51H61F3N6O9S — CID 176760155

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

(2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176760155) has the molecular formula C51H61F3N6O9S and a molecular weight of 991.14 g/mol. Its IUPAC name is (2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176760155
• Molecular Formula: C51H61F3N6O9S
• Molecular Weight: 991.14 g/mol
• Exact Mass: 990.42
• IUPAC Name: (2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](O)NC(=O)[C@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCCOc2ccc(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/C51H61F3N6O9S/c1-29-40(70-28-56-29)30-11-13-31(14-12-30)42(63)58-44(65)38-23-34(61)26-60(38)45(66)41(48(2,3)4)57-39(62)27-67-21-9-10-22-68-35-18-15-32(16-19-35)43(64)59-46-49(5,6)47(50(46,7)8)69-36-20-17-33(25-55)37(24-36)51(52,53)54/h11-20,24,28,34,38,41-42,46-47,61,63H,9-10,21-23,26-27H2,1-8H3,(H,57,62)(H,58,65)(H,59,64)/t34-,38-,41?,42+,46?,47?/m1/s1
• InChIKey: ZMFOITKTWSVKQU-HCSJGTJZSA-N
• XLogP: 7.10
• TPSA: 212.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.14
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176760155) is (2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](O)NC(=O)[C@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCCOc2ccc(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 (2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZMFOITKTWSVKQU-HCSJGTJZSA-N. The full InChI is InChI=1S/C51H61F3N6O9S/c1-29-40(70-28-56-29)30-11-13-31(14-12-30)42(63)58-44(65)38-23-34(61)26-60(38)45(66)41(48(2,3)4)57-39(62)27-67-21-9-10-22-68-35-18-15-32(16-19-35)43(64)59-46-49(5,6)47(50(46,7)8)69-36-20-17-33(25-55)37(24-36)51(52,53)54/h11-20,24,28,34,38,41-42,46-47,61,63H,9-10,21-23,26-27H2,1-8H3,(H,57,62)(H,58,65)(H,59,64)/t34-,38-,41?,42+,46?,47?/m1/s1.

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

(2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 991.14 g/mol, XLogP of 7.10, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[2-[[2-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(S)-hydroxy-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176760155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).