(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C47H52F3N7O9S — CID 135216854

About (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 135216854) has the molecular formula C47H52F3N7O9S and a molecular weight of 948.03 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 135216854
• Molecular Formula: C47H52F3N7O9S
• Molecular Weight: 948.03 g/mol
• Exact Mass: 947.35
• IUPAC Name: (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6scnc6C)cc5)N(C(=O)C(NC(C)=O)C(F)(F)F)C4)cc3C2=O)cc1
• InChI: InChI=1S/C47H52F3N7O9S/c1-25(2)39(45(63)55-22-32(59)16-37(55)42(60)51-20-29-8-13-33(65-5)14-9-29)57-21-31-12-15-34(17-36(31)44(57)62)66-35-18-38(56(23-35)46(64)41(47(48,49)50)54-27(4)58)43(61)52-19-28-6-10-30(11-7-28)40-26(3)53-24-67-40/h6-15,17,24-25,32,35,37-39,41,59H,16,18-23H2,1-5H3,(H,51,60)(H,52,61)(H,54,58)/t32-,35-,37+,38+,39+,41?/m1/s1
• InChIKey: GAGNVEPHWJXSKT-RVWBSRKNSA-N
• XLogP: 4.12
• TPSA: 199.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.03
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 135216854) is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6scnc6C)cc5)N(C(=O)C(NC(C)=O)C(F)(F)F)C4)cc3C2=O)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is GAGNVEPHWJXSKT-RVWBSRKNSA-N. The full InChI is InChI=1S/C47H52F3N7O9S/c1-25(2)39(45(63)55-22-32(59)16-37(55)42(60)51-20-29-8-13-33(65-5)14-9-29)57-21-31-12-15-34(17-36(31)44(57)62)66-35-18-38(56(23-35)46(64)41(47(48,49)50)54-27(4)58)43(61)52-19-28-6-10-30(11-7-28)40-26(3)53-24-67-40/h6-15,17,24-25,32,35,37-39,41,59H,16,18-23H2,1-5H3,(H,51,60)(H,52,61)(H,54,58)/t32-,35-,37+,38+,39+,41?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 948.03 g/mol, XLogP of 4.12, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamido-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135216854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).