(2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C39H37N9O4S — CID 170351260

About (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170351260) has the molecular formula C39H37N9O4S and a molecular weight of 727.85 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170351260
• Molecular Formula: C39H37N9O4S
• Molecular Weight: 727.85 g/mol
• Exact Mass: 727.27
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-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](C(C)C)n2cc(-c3cc4cc(-c5ccccc5O)nnc4cc3C#N)nn2)cc1
• InChI: InChI=1S/C39H37N9O4S/c1-21(2)36(39(52)47-18-28(49)16-34(47)38(51)42-22(3)24-9-11-25(12-10-24)37-23(4)41-20-53-37)48-19-33(45-46-48)30-13-26-14-32(29-7-5-6-8-35(29)50)44-43-31(26)15-27(30)17-40/h5-15,19-22,28,34,36,49-50H,16,18H2,1-4H3,(H,42,51)/t22-,28+,34-,36-/m0/s1
• InChIKey: SNKMXVHIMJEIHJ-XDGPNEMNSA-N
• XLogP: 5.60
• TPSA: 183.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.85
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170351260) is (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-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](C(C)C)n2cc(-c3cc4cc(-c5ccccc5O)nnc4cc3C#N)nn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SNKMXVHIMJEIHJ-XDGPNEMNSA-N. The full InChI is InChI=1S/C39H37N9O4S/c1-21(2)36(39(52)47-18-28(49)16-34(47)38(51)42-22(3)24-9-11-25(12-10-24)37-23(4)41-20-53-37)48-19-33(45-46-48)30-13-26-14-32(29-7-5-6-8-35(29)50)44-43-31(26)15-27(30)17-40/h5-15,19-22,28,34,36,49-50H,16,18H2,1-4H3,(H,42,51)/t22-,28+,34-,36-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 727.85 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[7-cyano-3-(2-hydroxyphenyl)cinnolin-6-yl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170351260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).