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

C48H60N10O6S — CID 174209221

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

(2S,4R)-4-hydroxy-1-[2-[3-[2-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174209221) has the molecular formula C48H60N10O6S and a molecular weight of 905.14 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[2-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[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-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174209221
• Molecular Formula: C48H60N10O6S
• Molecular Weight: 905.14 g/mol
• Exact Mass: 904.44
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[2-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC[C@@H](N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@@H]5C4)[C@H](C)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C48H60N10O6S/c1-28(2)44(48(62)58-26-35(59)20-40(58)47(61)51-30(4)32-10-12-33(13-11-32)45-31(5)50-27-65-45)42-22-43(54-64-42)63-19-18-55-15-14-38(29(3)24-55)56-16-17-57-34(25-56)23-49-46-39(57)21-37(52-53-46)36-8-6-7-9-41(36)60/h6-13,21-22,27-30,34-35,38,40,44,59-60H,14-20,23-26H2,1-5H3,(H,49,53)(H,51,61)/t29-,30?,34-,35-,38-,40+,44?/m1/s1
• InChIKey: KFFMBVSTLWSVFZ-HPVBKORCSA-N
• XLogP: 5.55
• TPSA: 185.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.14
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[2-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[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-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174209221) is (2S,4R)-4-hydroxy-1-[2-[3-[2-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[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-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[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-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC[C@@H](N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@@H]5C4)[C@H](C)C3)no2)C(C)C)cc1.

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

The InChIKey is KFFMBVSTLWSVFZ-HPVBKORCSA-N. The full InChI is InChI=1S/C48H60N10O6S/c1-28(2)44(48(62)58-26-35(59)20-40(58)47(61)51-30(4)32-10-12-33(13-11-32)45-31(5)50-27-65-45)42-22-43(54-64-42)63-19-18-55-15-14-38(29(3)24-55)56-16-17-57-34(25-56)23-49-46-39(57)21-37(52-53-46)36-8-6-7-9-41(36)60/h6-13,21-22,27-30,34-35,38,40,44,59-60H,14-20,23-26H2,1-5H3,(H,49,53)(H,51,61)/t29-,30?,34-,35-,38-,40+,44?/m1/s1.

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

(2S,4R)-4-hydroxy-1-[2-[3-[2-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 905.14 g/mol, XLogP of 5.55, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[2-[(3R,4R)-4-[(10R)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-3-methylpiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174209221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).