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

C45H51N9O5S — CID 174182492

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 174182492) has the molecular formula C45H51N9O5S and a molecular weight of 830.03 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 174182492
• Molecular Formula: C45H51N9O5S
• Molecular Weight: 830.03 g/mol
• Exact Mass: 829.37
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCc5[nH]c6nnc(-c7ccccc7O)cc6c5C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C45H51N9O5S/c1-26(2)41(45(58)54-23-31(55)18-37(54)44(57)46-21-28-8-10-30(11-9-28)42-27(3)47-25-60-42)39-20-40(51-59-39)53-16-12-29(13-17-53)22-52-15-14-35-34(24-52)33-19-36(49-50-43(33)48-35)32-6-4-5-7-38(32)56/h4-11,19-20,25-26,29,31,37,41,55-56H,12-18,21-24H2,1-3H3,(H,46,57)(H,48,50)/t31-,37+,41-/m1/s1
• InChIKey: NQKIAZCMRGTXJK-SPVIJIGUSA-N
• XLogP: 6.04
• TPSA: 176.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.03
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 174182492) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCc5[nH]c6nnc(-c7ccccc7O)cc6c5C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is NQKIAZCMRGTXJK-SPVIJIGUSA-N. The full InChI is InChI=1S/C45H51N9O5S/c1-26(2)41(45(58)54-23-31(55)18-37(54)44(57)46-21-28-8-10-30(11-9-28)42-27(3)47-25-60-42)39-20-40(51-59-39)53-16-12-29(13-17-53)22-52-15-14-35-34(24-52)33-19-36(49-50-43(33)48-35)32-6-4-5-7-38(32)56/h4-11,19-20,25-26,29,31,37,41,55-56H,12-18,21-24H2,1-3H3,(H,46,57)(H,48,50)/t31-,37+,41-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 830.03 g/mol, XLogP of 6.04, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174182492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).