N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide

C51H64ClN7O6S — CID 165026356

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide (PubChem CID 165026356) has the molecular formula C51H64ClN7O6S and a molecular weight of 938.64 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide
• PubChem CID: 165026356
• Molecular Formula: C51H64ClN7O6S
• Molecular Weight: 938.64 g/mol
• Exact Mass: 937.43
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide
• SMILES: C=C(NCc1ccc(-c2ncns2)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)COCCCCCNc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1)C(C)(C)C
• InChI: InChI=1S/C51H64ClN7O6S/c1-32(55-28-33-12-14-35(15-13-33)45-56-31-57-66-45)43-25-38(60)29-59(43)46(63)41(49(2,3)4)24-39(61)30-64-23-11-9-10-22-54-37-19-16-34(17-20-37)44(62)58-47-50(5,6)48(51(47,7)8)65-40-21-18-36(27-53)42(52)26-40/h12-21,26,31,38,41,43,47-48,54-55,60H,1,9-11,22-25,28-30H2,2-8H3,(H,58,62)/t38-,41-,43+,47?,48?/m1/s1
• InChIKey: HRVYPKNHDGMQSP-XHELQXOVSA-N
• XLogP: 8.83
• TPSA: 178.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.64
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide (CID 165026356) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide is C=C(NCc1ccc(-c2ncns2)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)COCCCCCNc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1)C(C)(C)C.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide?

The InChIKey is HRVYPKNHDGMQSP-XHELQXOVSA-N. The full InChI is InChI=1S/C51H64ClN7O6S/c1-32(55-28-33-12-14-35(15-13-33)45-56-31-57-66-45)43-25-38(60)29-59(43)46(63)41(49(2,3)4)24-39(61)30-64-23-11-9-10-22-54-37-19-16-34(17-20-37)44(62)58-47-50(5,6)48(51(47,7)8)65-40-21-18-36(27-53)42(52)26-40/h12-21,26,31,38,41,43,47-48,54-55,60H,1,9-11,22-25,28-30H2,2-8H3,(H,58,62)/t38-,41-,43+,47?,48?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide has a molecular weight of 938.64 g/mol, XLogP of 8.83, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[5-[(4S)-4-[(2S,4R)-4-hydroxy-2-[1-[[4-(1,2,4-thiadiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]pentylamino]benzamide is sourced from PubChem (CID 165026356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).