(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C48H55N9O8S2 — CID 146339776

About (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146339776) has the molecular formula C48H55N9O8S2 and a molecular weight of 950.16 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-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-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146339776
• Molecular Formula: C48H55N9O8S2
• Molecular Weight: 950.16 g/mol
• Exact Mass: 949.36
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C(=O)N1C[C@H](OCc2nsc([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)C)n2)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnco2)cc1)c1cc(C)no1
• InChI: InChI=1S/C48H55N9O8S2/c1-7-36(39-16-27(4)54-65-39)47(61)57-22-35(18-38(57)45(60)52-28(5)31-12-14-32(15-13-31)40-20-49-24-64-40)63-23-41-53-46(67-55-41)42(26(2)3)48(62)56-21-34(58)17-37(56)44(59)50-19-30-8-10-33(11-9-30)43-29(6)51-25-66-43/h8-16,20,24-26,28,34-38,42,58H,7,17-19,21-23H2,1-6H3,(H,50,59)(H,52,60)/t28-,34+,35+,36+,37-,38-,42+/m0/s1
• InChIKey: ULZJMMGZGHEMFP-XZEUHFDKSA-N
• XLogP: 6.50
• TPSA: 219.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.16
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-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-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146339776) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-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-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-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-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](OCc2nsc([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)C)n2)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnco2)cc1)c1cc(C)no1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ULZJMMGZGHEMFP-XZEUHFDKSA-N. The full InChI is InChI=1S/C48H55N9O8S2/c1-7-36(39-16-27(4)54-65-39)47(61)57-22-35(18-38(57)45(60)52-28(5)31-12-14-32(15-13-31)40-20-49-24-64-40)63-23-41-53-46(67-55-41)42(26(2)3)48(62)56-21-34(58)17-37(56)44(59)50-19-30-8-10-33(11-9-30)43-29(6)51-25-66-43/h8-16,20,24-26,28,34-38,42,58H,7,17-19,21-23H2,1-6H3,(H,50,59)(H,52,60)/t28-,34+,35+,36+,37-,38-,42+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 950.16 g/mol, XLogP of 6.50, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146339776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).