(2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C37H40N4O6S — CID 67992205

About (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 67992205) has the molecular formula C37H40N4O6S and a molecular weight of 668.82 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• PubChem CID: 67992205
• Molecular Formula: C37H40N4O6S
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.27
• IUPAC Name: (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc4cccc(C#N)c4)C4CCCCC4)C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C37H40N4O6S/c1-21(2)29-20-48-35(40-29)28-17-32(27-13-14-31(45-4)22(3)33(27)39-28)46-26-16-30(37(43)44)41(19-26)36(42)34(24-10-6-5-7-11-24)47-25-12-8-9-23(15-25)18-38/h8-9,12-15,17,20-21,24,26,30,34H,5-7,10-11,16,19H2,1-4H3,(H,43,44)/t26-,30+,34+/m1/s1
• InChIKey: BDNFPMJKTMNBGF-FZNXYAIESA-N
• XLogP: 7.13
• TPSA: 134.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 67992205) is (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc4cccc(C#N)c4)C4CCCCC4)C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The InChIKey is BDNFPMJKTMNBGF-FZNXYAIESA-N. The full InChI is InChI=1S/C37H40N4O6S/c1-21(2)29-20-48-35(40-29)28-17-32(27-13-14-31(45-4)22(3)33(27)39-28)46-26-16-30(37(43)44)41(19-26)36(42)34(24-10-6-5-7-11-24)47-25-12-8-9-23(15-25)18-38/h8-9,12-15,17,20-21,24,26,30,34H,5-7,10-11,16,19H2,1-4H3,(H,43,44)/t26-,30+,34+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 668.82 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(3-cyanophenoxy)-2-cyclohexylacetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67992205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).