(2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C66H79N11O11S2 — CID 139317212

About (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139317212) has the molecular formula C66H79N11O11S2 and a molecular weight of 1266.56 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 139317212
• Molecular Formula: C66H79N11O11S2
• Molecular Weight: 1266.56 g/mol
• Exact Mass: 1265.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NC4CC(Oc5cc(-c6cnn([C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)(C)C)c6)ccn5)C4)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C66H79N11O11S2/c1-11-24-85-49-31-50(86-25-13-12-23-73(7)8)33-52(32-49)87-58-35-56-55(74(9)65(82)75(56)10)34-54(58)72-90(83,84)53-16-14-15-45(26-53)62(79)71-47-28-51(29-47)88-59-27-44(21-22-67-59)46-36-69-77(37-46)61(66(4,5)6)64(81)76-38-48(78)30-57(76)63(80)70-40(2)42-17-19-43(20-18-42)60-41(3)68-39-89-60/h14-22,26-27,31-37,39-40,47-48,51,57,61,72,78H,11-13,23-25,28-30,38H2,1-10H3,(H,70,80)(H,71,79)/t40-,47?,48+,51?,57-,61+/m0/s1
• InChIKey: NNOWLQDZUSCTIC-JBNMREDASA-N
• XLogP: 9.44
• TPSA: 255.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.56
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139317212) is (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NC4CC(Oc5cc(-c6cnn([C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)(C)C)c6)ccn5)C4)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is NNOWLQDZUSCTIC-JBNMREDASA-N. The full InChI is InChI=1S/C66H79N11O11S2/c1-11-24-85-49-31-50(86-25-13-12-23-73(7)8)33-52(32-49)87-58-35-56-55(74(9)65(82)75(56)10)34-54(58)72-90(83,84)53-16-14-15-45(26-53)62(79)71-47-28-51(29-47)88-59-27-44(21-22-67-59)46-36-69-77(37-46)61(66(4,5)6)64(81)76-38-48(78)30-57(76)63(80)70-40(2)42-17-19-43(20-18-42)60-41(3)68-39-89-60/h14-22,26-27,31-37,39-40,47-48,51,57,61,72,78H,11-13,23-25,28-30,38H2,1-10H3,(H,70,80)(H,71,79)/t40-,47?,48+,51?,57-,61+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1266.56 g/mol, XLogP of 9.44, 25 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[2-[3-[[3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139317212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).