(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
C48H54N8O8S2 — CID 134492752
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4cncs4)cc3)N(C(=O)[C@@H](c3cc(C)no3)C(C)(C)C)C2)no1
InChIInChI=1S/C48H54N8O8S2/c1-6-36(46(60)55-23-34(57)17-37(55)44(58)51-19-29-7-11-31(12-8-29)41-21-49-26-65-41)39-16-33(54-63-39)25-62-35-18-38(45(59)52-20-30-9-13-32(14-10-30)42-22-50-27-66-42)56(24-35)47(61)43(48(3,4)5)40-15-28(2)53-64-40/h7-16,21-22,26-27,34-38,43,57H,6,17-20,23-25H2,1-5H3,(H,51,58)(H,52,59)/t34-,35-,36-,37+,38+,43-/m1/s1
InChIKeyHTBKTBAOKUDOGM-OKZLZZNTSA-N
MW935.14 g/mol
LogP6.62
Rot. Bonds16
About (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492752) has the molecular formula C48H54N8O8S2 and a molecular weight of 935.14 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 134492752 |
| Molecular Formula | C48H54N8O8S2 |
| Molecular Weight | 935.14 g/mol |
| Exact Mass | 934.35 |
| IUPAC Name | (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
| SMILES | CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4cncs4)cc3)N(C(=O)[C@@H](c3cc(C)no3)C(C)(C)C)C2)no1 |
| InChI | InChI=1S/C48H54N8O8S2/c1-6-36(46(60)55-23-34(57)17-37(55)44(58)51-19-29-7-11-31(12-8-29)41-21-49-26-65-41)39-16-33(54-63-39)25-62-35-18-38(45(59)52-20-30-9-13-32(14-10-30)42-22-50-27-66-42)56(24-35)47(61)43(48(3,4)5)40-15-28(2)53-64-40/h7-16,21-22,26-27,34-38,43,57H,6,17-20,23-25H2,1-5H3,(H,51,58)(H,52,59)/t34-,35-,36-,37+,38+,43-/m1/s1 |
| InChIKey | HTBKTBAOKUDOGM-OKZLZZNTSA-N |
| XLogP | 6.62 |
| TPSA | 206.12 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 66 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 935.14 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492752) is (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4cncs4)cc3)N(C(=O)[C@@H](c3cc(C)no3)C(C)(C)C)C2)no1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HTBKTBAOKUDOGM-OKZLZZNTSA-N. The full InChI is InChI=1S/C48H54N8O8S2/c1-6-36(46(60)55-23-34(57)17-37(55)44(58)51-19-29-7-11-31(12-8-29)41-21-49-26-65-41)39-16-33(54-63-39)25-62-35-18-38(45(59)52-20-30-9-13-32(14-10-30)42-22-50-27-66-42)56(24-35)47(61)43(48(3,4)5)40-15-28(2)53-64-40/h7-16,21-22,26-27,34-38,43,57H,6,17-20,23-25H2,1-5H3,(H,51,58)(H,52,59)/t34-,35-,36-,37+,38+,43-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 935.14 g/mol, XLogP of 6.62, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 134492752 — identifiers, structure, computed properties (public domain)
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