4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide

C51H62ClN7O8S — CID 122433062

About 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide

4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide (PubChem CID 122433062) has the molecular formula C51H62ClN7O8S and a molecular weight of 968.62 g/mol. Its IUPAC name is 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide
• PubChem CID: 122433062
• Molecular Formula: C51H62ClN7O8S
• Molecular Weight: 968.62 g/mol
• Exact Mass: 967.41
• IUPAC Name: 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCNC(=O)c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H62ClN7O8S/c1-30-41(68-29-56-30)32-13-11-31(12-14-32)26-55-45(64)39-23-36(60)27-59(39)46(65)42(49(2,3)4)57-40(61)28-66-22-10-9-21-54-43(62)33-15-17-34(18-16-33)44(63)58-47-50(5,6)48(51(47,7)8)67-37-20-19-35(25-53)38(52)24-37/h11-20,24,29,36,39,42,47-48,60H,9-10,21-23,26-28H2,1-8H3,(H,54,62)(H,55,64)(H,57,61)(H,58,63)/t36-,39+,42-,47?,48?/m1/s1
• InChIKey: QYIBKOZCHRGRGV-DXASURINSA-N
• XLogP: 6.59
• TPSA: 212.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.62
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide (CID 122433062) is 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCNC(=O)c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.

What is the InChIKey of 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide?

The InChIKey is QYIBKOZCHRGRGV-DXASURINSA-N. The full InChI is InChI=1S/C51H62ClN7O8S/c1-30-41(68-29-56-30)32-13-11-31(12-14-32)26-55-45(64)39-23-36(60)27-59(39)46(65)42(49(2,3)4)57-40(61)28-66-22-10-9-21-54-43(62)33-15-17-34(18-16-33)44(63)58-47-50(5,6)48(51(47,7)8)67-37-20-19-35(25-53)38(52)24-37/h11-20,24,29,36,39,42,47-48,60H,9-10,21-23,26-28H2,1-8H3,(H,54,62)(H,55,64)(H,57,61)(H,58,63)/t36-,39+,42-,47?,48?/m1/s1.

What are the key properties of 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide?

4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide has a molecular weight of 968.62 g/mol, XLogP of 6.59, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-N-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 122433062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).