(2S,4R)-4-hydroxy-1-[2-[3-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C46H50N8O6S2 — CID 174227846

About (2S,4R)-4-hydroxy-1-[2-[3-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174227846) has the molecular formula C46H50N8O6S2 and a molecular weight of 875.09 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174227846
• Molecular Formula: C46H50N8O6S2
• Molecular Weight: 875.09 g/mol
• Exact Mass: 874.33
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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(N3CCC(C(=O)N4CCc5sc6nnc(-c7ccccc7O)cc6c5C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C46H50N8O6S2/c1-25(2)41(46(59)54-22-31(55)19-36(54)43(57)48-26(3)28-9-11-29(12-10-28)42-27(4)47-24-61-42)38-21-40(51-60-38)52-16-13-30(14-17-52)45(58)53-18-15-39-34(23-53)33-20-35(49-50-44(33)62-39)32-7-5-6-8-37(32)56/h5-12,20-21,24-26,30-31,36,41,55-56H,13-19,22-23H2,1-4H3,(H,48,57)/t26?,31-,36+,41?/m1/s1
• InChIKey: YEBXDTJCRLRAEH-HGYPRMGPSA-N
• XLogP: 6.86
• TPSA: 178.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.09
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174227846) is (2S,4R)-4-hydroxy-1-[2-[3-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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(N3CCC(C(=O)N4CCc5sc6nnc(-c7ccccc7O)cc6c5C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[3-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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 YEBXDTJCRLRAEH-HGYPRMGPSA-N. The full InChI is InChI=1S/C46H50N8O6S2/c1-25(2)41(46(59)54-22-31(55)19-36(54)43(57)48-26(3)28-9-11-29(12-10-28)42-27(4)47-24-61-42)38-21-40(51-60-38)52-16-13-30(14-17-52)45(58)53-18-15-39-34(23-53)33-20-35(49-50-44(33)62-39)32-7-5-6-8-37(32)56/h5-12,20-21,24-26,30-31,36,41,55-56H,13-19,22-23H2,1-4H3,(H,48,57)/t26?,31-,36+,41?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[3-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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-[4-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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 875.09 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 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-[12-(2-hydroxyphenyl)-8-thia-4,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carbonyl]piperidin-1-yl]-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 174227846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).