(2S,4R)-4-hydroxy-1-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H62N12O5S — CID 168785915

About (2S,4R)-4-hydroxy-1-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168785915) has the molecular formula C55H62N12O5S and a molecular weight of 1003.25 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 168785915
• Molecular Formula: C55H62N12O5S
• Molecular Weight: 1003.25 g/mol
• Exact Mass: 1002.47
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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(c2cc(N3CC4(CC(N5CCC(c6cnc(N7CCc8[nH]c9nnc(-c%10ccccc%10O)cc9c8[C@H]7C)nc6)CC5)C4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C55H62N12O5S/c1-31(2)48(53(71)67-27-39(68)19-44(67)52(70)56-24-34-9-11-36(12-10-34)50-32(3)59-30-73-50)46-21-47(63-72-46)65-28-55(29-65)22-38(23-55)64-16-13-35(14-17-64)37-25-57-54(58-26-37)66-18-15-42-49(33(66)4)41-20-43(61-62-51(41)60-42)40-7-5-6-8-45(40)69/h5-12,20-21,25-26,30-31,33,35,38-39,44,48,68-69H,13-19,22-24,27-29H2,1-4H3,(H,56,70)(H,60,62)/t33-,39-,44+,48?/m1/s1
• InChIKey: HLCYHMJWVQJACM-CYQCLLEPSA-N
• XLogP: 7.53
• TPSA: 205.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.25
LogP ≤ 5	7.53
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-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168785915) is (2S,4R)-4-hydroxy-1-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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(c2cc(N3CC4(CC(N5CCC(c6cnc(N7CCc8[nH]c9nnc(-c%10ccccc%10O)cc9c8[C@H]7C)nc6)CC5)C4)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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 HLCYHMJWVQJACM-CYQCLLEPSA-N. The full InChI is InChI=1S/C55H62N12O5S/c1-31(2)48(53(71)67-27-39(68)19-44(67)52(70)56-24-34-9-11-36(12-10-34)50-32(3)59-30-73-50)46-21-47(63-72-46)65-28-55(29-65)22-38(23-55)64-16-13-35(14-17-64)37-25-57-54(58-26-37)66-18-15-42-49(33(66)4)41-20-43(61-62-51(41)60-42)40-7-5-6-8-45(40)69/h5-12,20-21,25-26,30-31,33,35,38-39,44,48,68-69H,13-19,22-24,27-29H2,1-4H3,(H,56,70)(H,60,62)/t33-,39-,44+,48?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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-[2-[3-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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 1003.25 g/mol, XLogP of 7.53, 12 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-[6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptan-2-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 168785915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).