(2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

C52H55ClN6O6 — CID 159576436

About (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 159576436) has the molecular formula C52H55ClN6O6 and a molecular weight of 895.50 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 159576436
• Molecular Formula: C52H55ClN6O6
• Molecular Weight: 895.50 g/mol
• Exact Mass: 894.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC1(C)C(CC(=O)c2ccc(C#Cc3ccc(CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(C#N)cc4)C(C)(C)C)nc3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C52H55ClN6O6/c1-50(2,3)46(48(64)59-31-39(60)24-42(59)47(63)57-30-34-12-9-33(27-54)10-13-34)58-45(62)23-21-38-20-16-35(29-56-38)11-8-32-14-17-36(18-15-32)43(61)26-44-51(4,5)49(52(44,6)7)65-40-22-19-37(28-55)41(53)25-40/h9-10,12-20,22,25,29,39,42,44,46,49,60H,21,23-24,26,30-31H2,1-7H3,(H,57,63)(H,58,62)/t39-,42+,44?,46-,49?/m1/s1
• InChIKey: MILPWIJNGFCUMT-QCKRPLJASA-N
• XLogP: 7.32
• TPSA: 185.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.50
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 159576436) is (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is CC1(C)C(CC(=O)c2ccc(C#Cc3ccc(CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(C#N)cc4)C(C)(C)C)nc3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is MILPWIJNGFCUMT-QCKRPLJASA-N. The full InChI is InChI=1S/C52H55ClN6O6/c1-50(2,3)46(48(64)59-31-39(60)24-42(59)47(63)57-30-34-12-9-33(27-54)10-13-34)58-45(62)23-21-38-20-16-35(29-56-38)11-8-32-14-17-36(18-15-32)43(61)26-44-51(4,5)49(52(44,6)7)65-40-22-19-37(28-55)41(53)25-40/h9-10,12-20,22,25,29,39,42,44,46,49,60H,21,23-24,26,30-31H2,1-7H3,(H,57,63)(H,58,62)/t39-,42+,44?,46-,49?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 895.50 g/mol, XLogP of 7.32, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[5-[2-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]ethynyl]-2-pyridinyl]propanoylamino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 159576436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).