(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C46H45N9O5S — CID 170351041

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170351041) has the molecular formula C46H45N9O5S and a molecular weight of 835.99 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170351041
• Molecular Formula: C46H45N9O5S
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.33
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(-c3cnc(N4CC(c5ccc6nnc(-c7ccccc7O)cc6c5)C4)nc3)no2)C(C)C)cc1
• InChI: InChI=1S/C46H45N9O5S/c1-25(2)42(45(59)55-23-34(56)17-39(55)44(58)50-26(3)28-9-11-29(12-10-28)43-27(4)49-24-61-43)41-18-37(53-60-41)32-19-47-46(48-20-32)54-21-33(22-54)30-13-14-36-31(15-30)16-38(52-51-36)35-7-5-6-8-40(35)57/h5-16,18-20,24-26,33-34,39,42,56-57H,17,21-23H2,1-4H3,(H,50,58)/t26-,34+,39-,42+/m0/s1
• InChIKey: VOMLBXJWBFNVNZ-WBEGITHSSA-N
• XLogP: 7.06
• TPSA: 183.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170351041) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-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-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(-c3cnc(N4CC(c5ccc6nnc(-c7ccccc7O)cc6c5)C4)nc3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is VOMLBXJWBFNVNZ-WBEGITHSSA-N. The full InChI is InChI=1S/C46H45N9O5S/c1-25(2)42(45(59)55-23-34(56)17-39(55)44(58)50-26(3)28-9-11-29(12-10-28)43-27(4)49-24-61-43)41-18-37(53-60-41)32-19-47-46(48-20-32)54-21-33(22-54)30-13-14-36-31(15-30)16-38(52-51-36)35-7-5-6-8-40(35)57/h5-16,18-20,24-26,33-34,39,42,56-57H,17,21-23H2,1-4H3,(H,50,58)/t26-,34+,39-,42+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 835.99 g/mol, XLogP of 7.06, 11 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-[(2R)-2-[3-[2-[3-[3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170351041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).