2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C57H72ClN7O6S — CID 159126886

About 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 159126886) has the molecular formula C57H72ClN7O6S and a molecular weight of 1018.77 g/mol. Its IUPAC name is 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 159126886
• Molecular Formula: C57H72ClN7O6S
• Molecular Weight: 1018.77 g/mol
• Exact Mass: 1017.50
• IUPAC Name: 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2C3CCC2CN(CCCc2ccc(C(=O)CC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn2)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C57H72ClN7O6S/c1-34(36-12-14-37(15-13-36)51-35(2)61-33-72-51)23-48(68)46-24-43(66)31-65(46)53(70)52(55(3,4)5)62-50(69)32-64-41-19-20-42(64)30-63(29-41)22-10-11-40-18-16-39(28-60-40)47(67)26-49-56(6,7)54(57(49,8)9)71-44-21-17-38(27-59)45(58)25-44/h12-18,21,25,28,33-34,41-43,46,49,52,54,66H,10-11,19-20,22-24,26,29-32H2,1-9H3,(H,62,69)/t34-,41?,42?,43-,46+,49?,52-,54?/m1/s1
• InChIKey: KGJVEAGEZXSXMV-ZLOZZOMASA-N
• XLogP: 9.08
• TPSA: 169.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.77
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 159126886) is 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2C3CCC2CN(CCCc2ccc(C(=O)CC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn2)C3)C(C)(C)C)cc1.

What is the InChIKey of 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is KGJVEAGEZXSXMV-ZLOZZOMASA-N. The full InChI is InChI=1S/C57H72ClN7O6S/c1-34(36-12-14-37(15-13-36)51-35(2)61-33-72-51)23-48(68)46-24-43(66)31-65(46)53(70)52(55(3,4)5)62-50(69)32-64-41-19-20-42(64)30-63(29-41)22-10-11-40-18-16-39(28-60-40)47(67)26-49-56(6,7)54(57(49,8)9)71-44-21-17-38(27-59)45(58)25-44/h12-18,21,25,28,33-34,41-43,46,49,52,54,66H,10-11,19-20,22-24,26,29-32H2,1-9H3,(H,62,69)/t34-,41?,42?,43-,46+,49?,52-,54?/m1/s1.

What are the key properties of 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 1018.77 g/mol, XLogP of 9.08, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 159126886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).