(2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H65N11O9S2 — CID 139317252

About (2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139317252) has the molecular formula C59H65N11O9S2 and a molecular weight of 1136.37 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-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-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 139317252
• Molecular Formula: C59H65N11O9S2
• Molecular Weight: 1136.37 g/mol
• Exact Mass: 1135.44
• IUPAC Name: (2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)N[C@H]4CCN(c5cc(-c6cnn(C(C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)C)c6)ccn5)C4)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C59H65N11O9S2/c1-8-23-78-45-12-10-13-46(27-45)79-52-29-50-49(66(6)59(75)67(50)7)28-48(52)65-81(76,77)47-14-9-11-41(24-47)56(72)64-43-20-22-68(32-43)53-25-40(19-21-60-53)42-30-62-70(31-42)54(35(2)3)58(74)69-33-44(71)26-51(69)57(73)63-36(4)38-15-17-39(18-16-38)55-37(5)61-34-80-55/h9-19,21,24-25,27-31,34-36,43-44,51,54,65,71H,8,20,22-23,26,32-33H2,1-7H3,(H,63,73)(H,64,72)/t36-,43-,44+,51-,54?/m0/s1
• InChIKey: GACBKTUXCBBOHP-CMRXELGKSA-N
• XLogP: 7.99
• TPSA: 237.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.37
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-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-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139317252) is (2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-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-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-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-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)N[C@H]4CCN(c5cc(-c6cnn(C(C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)C)c6)ccn5)C4)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of (2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GACBKTUXCBBOHP-CMRXELGKSA-N. The full InChI is InChI=1S/C59H65N11O9S2/c1-8-23-78-45-12-10-13-46(27-45)79-52-29-50-49(66(6)59(75)67(50)7)28-48(52)65-81(76,77)47-14-9-11-41(24-47)56(72)64-43-20-22-68(32-43)53-25-40(19-21-60-53)42-30-62-70(31-42)54(35(2)3)58(74)69-33-44(71)26-51(69)57(73)63-36(4)38-15-17-39(18-16-38)55-37(5)61-34-80-55/h9-19,21,24-25,27-31,34-36,43-44,51,54,65,71H,8,20,22-23,26,32-33H2,1-7H3,(H,63,73)(H,64,72)/t36-,43-,44+,51-,54?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1136.37 g/mol, XLogP of 7.99, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[4-[2-[(3S)-3-[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]pyrrolidin-1-yl]-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139317252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).