2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid

C56H65ClN6O9S — CID 175070970

About 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid

2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 175070970) has the molecular formula C56H65ClN6O9S and a molecular weight of 1033.69 g/mol. Its IUPAC name is 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid
• PubChem CID: 175070970
• Molecular Formula: C56H65ClN6O9S
• Molecular Weight: 1033.69 g/mol
• Exact Mass: 1032.42
• IUPAC Name: 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@H](CC(=O)O)CN2C(=O)[C@@H](NC(=O)COCCCCC#Cc2ccc3c(c2)CN(C2C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C2(C)C)C3=O)C(C)(C)C)cc1
• InChI: InChI=1S/C56H65ClN6O9S/c1-33-47(73-32-59-33)37-17-15-36(16-18-37)43(30-64)60-49(68)44-24-35(25-46(66)67)28-62(44)51(70)48(54(2,3)4)61-45(65)31-71-22-12-10-9-11-13-34-14-21-41-39(23-34)29-63(50(41)69)52-55(5,6)53(56(52,7)8)72-40-20-19-38(27-58)42(57)26-40/h14-21,23,26,32,35,43-44,48,52-53,64H,9-10,12,22,24-25,28-31H2,1-8H3,(H,60,68)(H,61,65)(H,66,67)/t35-,43+,44+,48-,52?,53?/m1/s1
• InChIKey: RBPKGQSVDXIBIM-CDEQQIPOSA-N
• XLogP: 8.09
• TPSA: 211.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.69
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid (CID 175070970) is 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid is Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@H](CC(=O)O)CN2C(=O)[C@@H](NC(=O)COCCCCC#Cc2ccc3c(c2)CN(C2C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C2(C)C)C3=O)C(C)(C)C)cc1.

What is the InChIKey of 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid?

The InChIKey is RBPKGQSVDXIBIM-CDEQQIPOSA-N. The full InChI is InChI=1S/C56H65ClN6O9S/c1-33-47(73-32-59-33)37-17-15-36(16-18-37)43(30-64)60-49(68)44-24-35(25-46(66)67)28-62(44)51(70)48(54(2,3)4)61-45(65)31-71-22-12-10-9-11-13-34-14-21-41-39(23-34)29-63(50(41)69)52-55(5,6)53(56(52,7)8)72-40-20-19-38(27-58)42(57)26-40/h14-21,23,26,32,35,43-44,48,52-53,64H,9-10,12,22,24-25,28-31H2,1-8H3,(H,60,68)(H,61,65)(H,66,67)/t35-,43+,44+,48-,52?,53?/m1/s1.

What are the key properties of 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid?

2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 1033.69 g/mol, XLogP of 8.09, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-1-[(2S)-2-[[2-[6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]hex-5-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 175070970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).