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

C46H50N8O9S — CID 142368262

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

(2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 142368262) has the molecular formula C46H50N8O9S and a molecular weight of 891.02 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 142368262
• Molecular Formula: C46H50N8O9S
• Molecular Weight: 891.02 g/mol
• Exact Mass: 890.34
• IUPAC Name: (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)c(CC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cncs3)cc2)c2cc(C)no2)c1)c1cc(C)no1
• InChI: InChI=1S/C46H50N8O9S/c1-4-34(39-13-26(2)51-62-39)45(59)53-22-32(55)16-37(53)44(58)50-19-29-7-11-35(41-20-47-24-61-41)31(15-29)10-12-36(40-14-27(3)52-63-40)46(60)54-23-33(56)17-38(54)43(57)49-18-28-5-8-30(9-6-28)42-21-48-25-64-42/h5-9,11,13-15,20-21,24-25,32-34,36-38,55-56H,4,10,12,16-19,22-23H2,1-3H3,(H,49,57)(H,50,58)/t32-,33-,34-,36-,37+,38+/m1/s1
• InChIKey: LNUWMMZLXAPIQZ-ZXABLEIMSA-N
• XLogP: 4.82
• TPSA: 230.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 142368262) is (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)c(CC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cncs3)cc2)c2cc(C)no2)c1)c1cc(C)no1.

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

The InChIKey is LNUWMMZLXAPIQZ-ZXABLEIMSA-N. The full InChI is InChI=1S/C46H50N8O9S/c1-4-34(39-13-26(2)51-62-39)45(59)53-22-32(55)16-37(53)44(58)50-19-29-7-11-35(41-20-47-24-61-41)31(15-29)10-12-36(40-14-27(3)52-63-40)46(60)54-23-33(56)17-38(54)43(57)49-18-28-5-8-30(9-6-28)42-21-48-25-64-42/h5-9,11,13-15,20-21,24-25,32-34,36-38,55-56H,4,10,12,16-19,22-23H2,1-3H3,(H,49,57)(H,50,58)/t32-,33-,34-,36-,37+,38+/m1/s1.

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

(2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 891.02 g/mol, XLogP of 4.82, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142368262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).