(2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C43H50N10O7S — CID 166965942

About (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166965942) has the molecular formula C43H50N10O7S and a molecular weight of 851.00 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166965942
• Molecular Formula: C43H50N10O7S
• Molecular Weight: 851.00 g/mol
• Exact Mass: 850.36
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cc(OCCN3CC(O)C(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)C3)no2)cc1
• InChI: InChI=1S/C43H50N10O7S/c1-25(27-7-9-28(10-8-27)41-26(2)45-24-61-41)46-43(58)35-15-30(54)21-53(35)40(57)17-31-16-39(49-60-31)59-14-13-50-22-36(38(56)23-50)51-11-12-52-29(20-51)19-44-42-34(52)18-33(47-48-42)32-5-3-4-6-37(32)55/h3-10,16,18,24-25,29-30,35-36,38,54-56H,11-15,17,19-23H2,1-2H3,(H,44,48)(H,46,58)/t25-,29-,30+,35-,36?,38?/m0/s1
• InChIKey: APVZJMOQEULRAW-KPOMDXPXSA-N
• XLogP: 2.69
• TPSA: 205.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.00
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166965942) is (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cc(OCCN3CC(O)C(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)C3)no2)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is APVZJMOQEULRAW-KPOMDXPXSA-N. The full InChI is InChI=1S/C43H50N10O7S/c1-25(27-7-9-28(10-8-27)41-26(2)45-24-61-41)46-43(58)35-15-30(54)21-53(35)40(57)17-31-16-39(49-60-31)59-14-13-50-22-36(38(56)23-50)51-11-12-52-29(20-51)19-44-42-34(52)18-33(47-48-42)32-5-3-4-6-37(32)55/h3-10,16,18,24-25,29-30,35-36,38,54-56H,11-15,17,19-23H2,1-2H3,(H,44,48)(H,46,58)/t25-,29-,30+,35-,36?,38?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 851.00 g/mol, XLogP of 2.69, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[2-[3-hydroxy-4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]acetyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).