(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H60N8O6S2 — CID 134492643

About (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492643) has the molecular formula C52H60N8O6S2 and a molecular weight of 957.24 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134492643
• Molecular Formula: C52H60N8O6S2
• Molecular Weight: 957.24 g/mol
• Exact Mass: 956.41
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ncc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)[nH]3)CN2C(=O)[C@@H](c2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C52H60N8O6S2/c1-30(2)45(36-10-8-7-9-11-36)51(64)60-26-40(21-43(60)50(63)55-23-35-14-18-38(19-15-35)48-33(6)57-29-68-48)66-27-44-53-24-41(58-44)46(31(3)4)52(65)59-25-39(61)20-42(59)49(62)54-22-34-12-16-37(17-13-34)47-32(5)56-28-67-47/h7-19,24,28-31,39-40,42-43,45-46,61H,20-23,25-27H2,1-6H3,(H,53,58)(H,54,62)(H,55,63)/t39-,40-,42+,43+,45-,46-/m1/s1
• InChIKey: CHRNMPCEPDVOGR-ZYIZLIFRSA-N
• XLogP: 7.53
• TPSA: 182.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.24
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492643) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ncc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)[nH]3)CN2C(=O)[C@@H](c2ccccc2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CHRNMPCEPDVOGR-ZYIZLIFRSA-N. The full InChI is InChI=1S/C52H60N8O6S2/c1-30(2)45(36-10-8-7-9-11-36)51(64)60-26-40(21-43(60)50(63)55-23-35-14-18-38(19-15-35)48-33(6)57-29-68-48)66-27-44-53-24-41(58-44)46(31(3)4)52(65)59-25-39(61)20-42(59)49(62)54-22-34-12-16-37(17-13-34)47-32(5)56-28-67-47/h7-19,24,28-31,39-40,42-43,45-46,61H,20-23,25-27H2,1-6H3,(H,53,58)(H,54,62)(H,55,63)/t39-,40-,42+,43+,45-,46-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 957.24 g/mol, XLogP of 7.53, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[2-[[(3R,5S)-1-[(2R)-3-methyl-2-phenylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).