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

C55H60N8O8S — CID 134492663

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

(2S,4R)-N-[[4-(3,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-(5-methoxy-2-methylbenzoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 134492663) has the molecular formula C55H60N8O8S and a molecular weight of 993.20 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(3,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-(5-methoxy-2-methylbenzoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[4-(3,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-(5-methoxy-2-methylbenzoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 134492663
• Molecular Formula: C55H60N8O8S
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.43
• IUPAC Name: (2S,4R)-N-[[4-(3,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-(5-methoxy-2-methylbenzoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C)c(C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5c(C)ncn5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)c1
• InChI: InChI=1S/C55H60N8O8S/c1-31(2)48(55(69)61-27-40(64)20-46(61)51(65)56-24-35-9-13-37(14-10-35)49-33(4)58-29-60(49)6)63-26-39-17-19-42(22-45(39)54(63)68)71-43-23-47(62(28-43)53(67)44-21-41(70-7)18-8-32(44)3)52(66)57-25-36-11-15-38(16-12-36)50-34(5)59-30-72-50/h8-19,21-22,29-31,40,43,46-48,64H,20,23-28H2,1-7H3,(H,56,65)(H,57,66)/t40-,43-,46+,47+,48+/m1/s1
• InChIKey: XRDYBQPHMZMBMJ-FBAUZACLSA-N
• XLogP: 6.38
• TPSA: 188.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.20
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[[4-(3,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-(5-methoxy-2-methylbenzoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 134492663) is (2S,4R)-N-[[4-(3,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-(5-methoxy-2-methylbenzoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[[4-(3,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-(5-methoxy-2-methylbenzoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is COc1ccc(C)c(C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5c(C)ncn5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)c1.

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

The InChIKey is XRDYBQPHMZMBMJ-FBAUZACLSA-N. The full InChI is InChI=1S/C55H60N8O8S/c1-31(2)48(55(69)61-27-40(64)20-46(61)51(65)56-24-35-9-13-37(14-10-35)49-33(4)58-29-60(49)6)63-26-39-17-19-42(22-45(39)54(63)68)71-43-23-47(62(28-43)53(67)44-21-41(70-7)18-8-32(44)3)52(66)57-25-36-11-15-38(16-12-36)50-34(5)59-30-72-50/h8-19,21-22,29-31,40,43,46-48,64H,20,23-28H2,1-7H3,(H,56,65)(H,57,66)/t40-,43-,46+,47+,48+/m1/s1.

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

(2S,4R)-N-[[4-(3,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-(5-methoxy-2-methylbenzoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 993.20 g/mol, XLogP of 6.38, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[4-(3,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-(5-methoxy-2-methylbenzoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).