(2S,4R)-4-hydroxy-1-[2-[3-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C47H62N10O5S — CID 174167476

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

(2S,4R)-4-hydroxy-1-[2-[3-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174167476) has the molecular formula C47H62N10O5S and a molecular weight of 879.15 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-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-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174167476
• Molecular Formula: C47H62N10O5S
• Molecular Weight: 879.15 g/mol
• Exact Mass: 878.46
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-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(NC(=O)CCN2CCC(CN3CCN4c5cc(-c6ccccc6O)nnc5NCC4C3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C47H62N10O5S/c1-29(32-10-12-33(13-11-32)42-30(2)49-28-63-42)50-45(61)39-22-35(58)27-57(39)46(62)43(47(3,4)5)51-41(60)16-19-54-17-14-31(15-18-54)25-55-20-21-56-34(26-55)24-48-44-38(56)23-37(52-53-44)36-8-6-7-9-40(36)59/h6-13,23,28-29,31,34-35,39,43,58-59H,14-22,24-27H2,1-5H3,(H,48,53)(H,50,61)(H,51,60)/t29?,34?,35-,39+,43?/m1/s1
• InChIKey: ZFZDZHZKRFWLOH-VDTCSIEFSA-N
• XLogP: 4.67
• TPSA: 179.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.15
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-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-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174167476) is (2S,4R)-4-hydroxy-1-[2-[3-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-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-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-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-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-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(NC(=O)CCN2CCC(CN3CCN4c5cc(-c6ccccc6O)nnc5NCC4C3)CC2)C(C)(C)C)cc1.

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

The InChIKey is ZFZDZHZKRFWLOH-VDTCSIEFSA-N. The full InChI is InChI=1S/C47H62N10O5S/c1-29(32-10-12-33(13-11-32)42-30(2)49-28-63-42)50-45(61)39-22-35(58)27-57(39)46(62)43(47(3,4)5)51-41(60)16-19-54-17-14-31(15-18-54)25-55-20-21-56-34(26-55)24-48-44-38(56)23-37(52-53-44)36-8-6-7-9-40(36)59/h6-13,23,28-29,31,34-35,39,43,58-59H,14-22,24-27H2,1-5H3,(H,48,53)(H,50,61)(H,51,60)/t29?,34?,35-,39+,43?/m1/s1.

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

(2S,4R)-4-hydroxy-1-[2-[3-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 879.15 g/mol, XLogP of 4.67, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[4-[[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174167476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).