(4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H65ClN6O8S — CID 167417452

About (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167417452) has the molecular formula C54H65ClN6O8S and a molecular weight of 993.67 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167417452
• Molecular Formula: C54H65ClN6O8S
• Molecular Weight: 993.67 g/mol
• Exact Mass: 992.43
• IUPAC Name: (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N(OC)C(=O)c3ccc(C#CCCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)CC4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)C2(C)C)cc1Cl
• InChI: InChI=1S/C54H65ClN6O8S/c1-33(36-21-23-37(24-22-36)45-34(2)57-32-70-45)58-47(64)43-28-39(62)30-60(43)49(66)46(52(3,4)5)59-44(63)31-68-27-15-13-12-14-16-35-17-19-38(20-18-35)48(65)61(67-11)50-53(6,7)51(54(50,8)9)69-40-25-26-42(56-10)41(55)29-40/h17-26,29,32-33,39,43,46,50-51,62H,12-13,15,27-28,30-31H2,1-9,11H3,(H,58,64)(H,59,63)/t33-,39+,43?,46+,50?,51?/m0/s1
• InChIKey: JNVSRKDOSVNKNJ-KFKHHACQSA-N
• XLogP: 9.12
• TPSA: 163.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.67
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167417452) is (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(N(OC)C(=O)c3ccc(C#CCCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)CC4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)C2(C)C)cc1Cl.

What is the InChIKey of (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JNVSRKDOSVNKNJ-KFKHHACQSA-N. The full InChI is InChI=1S/C54H65ClN6O8S/c1-33(36-21-23-37(24-22-36)45-34(2)57-32-70-45)58-47(64)43-28-39(62)30-60(43)49(66)46(52(3,4)5)59-44(63)31-68-27-15-13-12-14-16-35-17-19-38(20-18-35)48(65)61(67-11)50-53(6,7)51(54(50,8)9)69-40-25-26-42(56-10)41(55)29-40/h17-26,29,32-33,39,43,46,50-51,62H,12-13,15,27-28,30-31H2,1-9,11H3,(H,58,64)(H,59,63)/t33-,39+,43?,46+,50?,51?/m0/s1.

What are the key properties of (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 993.67 g/mol, XLogP of 9.12, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-[[2-[6-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-methoxycarbamoyl]phenyl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167417452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).