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

C96H110N20O15S4 — CID 146520225

About (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-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-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146520225) has the molecular formula C96H110N20O15S4 and a molecular weight of 1912.33 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-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-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146520225
• Molecular Formula: C96H110N20O15S4
• Molecular Weight: 1912.33 g/mol
• Exact Mass: 1910.73
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nnc([C@H](C(=O)N2C[C@H](Oc3cc([C@H](C(=O)N4C[C@H](OCc5nc([C@H](C(=O)N6C[C@H](OCc7nnc([C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)NCc8ccc(-c9scnc9C)cc8)C(C)C)[nH]7)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)C)ns5)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)o1
• InChI: InChI=1S/C96H110N20O15S4/c1-49(2)79(74-34-77(111-131-74)130-69-33-72(116(42-69)96(125)82(52(7)8)92-110-107-57(13)129-92)90(120)100-37-60-18-24-65(25-19-60)85-56(12)103-48-134-85)93(122)115-41-68(32-73(115)91(121)104-53(9)61-26-28-62(29-27-61)75-38-97-45-128-75)127-44-78-106-87(112-135-78)81(51(5)6)95(124)114-40-67(31-71(114)89(119)99-36-59-16-22-64(23-17-59)84-55(11)102-47-133-84)126-43-76-105-86(109-108-76)80(50(3)4)94(123)113-39-66(117)30-70(113)88(118)98-35-58-14-20-63(21-15-58)83-54(10)101-46-132-83/h14-29,34,38,45-53,66-73,79-82,117H,30-33,35-37,39-44H2,1-13H3,(H,98,118)(H,99,119)(H,100,120)(H,104,121)(H,105,108,109)/t53-,66+,67+,68+,69+,70-,71-,72-,73-,79+,80+,81+,82+/m0/s1
• InChIKey: RROZLRMMLLEFIS-UDMWUECVSA-N
• XLogP: 12.45
• TPSA: 442.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1912.33
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-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-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146520225) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-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-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-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-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1nnc([C@H](C(=O)N2C[C@H](Oc3cc([C@H](C(=O)N4C[C@H](OCc5nc([C@H](C(=O)N6C[C@H](OCc7nnc([C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)NCc8ccc(-c9scnc9C)cc8)C(C)C)[nH]7)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)C)ns5)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)o1.

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

The InChIKey is RROZLRMMLLEFIS-UDMWUECVSA-N. The full InChI is InChI=1S/C96H110N20O15S4/c1-49(2)79(74-34-77(111-131-74)130-69-33-72(116(42-69)96(125)82(52(7)8)92-110-107-57(13)129-92)90(120)100-37-60-18-24-65(25-19-60)85-56(12)103-48-134-85)93(122)115-41-68(32-73(115)91(121)104-53(9)61-26-28-62(29-27-61)75-38-97-45-128-75)127-44-78-106-87(112-135-78)81(51(5)6)95(124)114-40-67(31-71(114)89(119)99-36-59-16-22-64(23-17-59)84-55(11)102-47-133-84)126-43-76-105-86(109-108-76)80(50(3)4)94(123)113-39-66(117)30-70(113)88(118)98-35-58-14-20-63(21-15-58)83-54(10)101-46-132-83/h14-29,34,38,45-53,66-73,79-82,117H,30-33,35-37,39-44H2,1-13H3,(H,98,118)(H,99,119)(H,100,120)(H,104,121)(H,105,108,109)/t53-,66+,67+,68+,69+,70-,71-,72-,73-,79+,80+,81+,82+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-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-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1912.33 g/mol, XLogP of 12.45, 36 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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-3-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-4H-1,2,4-triazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146520225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).