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

C50H52ClN7O6 — CID 122433086

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

(2S,4R)-1-[(2S)-2-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 122433086) has the molecular formula C50H52ClN7O6 and a molecular weight of 882.46 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 122433086
• Molecular Formula: C50H52ClN7O6
• Molecular Weight: 882.46 g/mol
• Exact Mass: 881.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(C#Cc3ccc(CC(=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/C50H52ClN7O6/c1-48(2,3)42(45(63)58-29-37(59)23-40(58)44(62)55-28-32-12-9-31(25-52)10-13-32)56-41(60)22-36-20-16-33(27-54-36)11-8-30-14-17-34(18-15-30)43(61)57-46-49(4,5)47(50(46,6)7)64-38-21-19-35(26-53)39(51)24-38/h9-10,12-21,24,27,37,40,42,46-47,59H,22-23,28-29H2,1-7H3,(H,55,62)(H,56,60)(H,57,61)/t37-,40+,42-,46?,47?/m1/s1
• InChIKey: MOGKINLYTSTBEJ-KFKPXKSJSA-N
• XLogP: 5.84
• TPSA: 197.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.46
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
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-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 122433086) is (2S,4R)-1-[(2S)-2-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is CC1(C)C(NC(=O)c2ccc(C#Cc3ccc(CC(=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-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is MOGKINLYTSTBEJ-KFKPXKSJSA-N. The full InChI is InChI=1S/C50H52ClN7O6/c1-48(2,3)42(45(63)58-29-37(59)23-40(58)44(62)55-28-32-12-9-31(25-52)10-13-32)56-41(60)22-36-20-16-33(27-54-36)11-8-30-14-17-34(18-15-30)43(61)57-46-49(4,5)47(50(46,6)7)64-38-21-19-35(26-53)39(51)24-38/h9-10,12-21,24,27,37,40,42,46-47,59H,22-23,28-29H2,1-7H3,(H,55,62)(H,56,60)(H,57,61)/t37-,40+,42-,46?,47?/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 882.46 g/mol, XLogP of 5.84, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[5-[2-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]ethynyl]-2-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(4-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 122433086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).