(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C35H41N9O4S — CID 67121976

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 67121976) has the molecular formula C35H41N9O4S and a molecular weight of 683.84 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 67121976
• Molecular Formula: C35H41N9O4S
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.30
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](Nc4cccc(-c5nn[nH]n5)c4)C(C)(C)C)C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C35H41N9O4S/c1-18(2)25-17-49-33(39-25)24-15-28(23-11-12-27(47-7)19(3)29(23)38-24)48-22-14-26(31(36)45)44(16-22)34(46)30(35(4,5)6)37-21-10-8-9-20(13-21)32-40-42-43-41-32/h8-13,15,17-18,22,26,30,37H,14,16H2,1-7H3,(H2,36,45)(H,40,41,42,43)/t22-,26+,30-/m1/s1
• InChIKey: SYTLRWNECSVSCG-WHOFMZINSA-N
• XLogP: 5.34
• TPSA: 174.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 67121976) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](Nc4cccc(-c5nn[nH]n5)c4)C(C)(C)C)C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is SYTLRWNECSVSCG-WHOFMZINSA-N. The full InChI is InChI=1S/C35H41N9O4S/c1-18(2)25-17-49-33(39-25)24-15-28(23-11-12-27(47-7)19(3)29(23)38-24)48-22-14-26(31(36)45)44(16-22)34(46)30(35(4,5)6)37-21-10-8-9-20(13-21)32-40-42-43-41-32/h8-13,15,17-18,22,26,30,37H,14,16H2,1-7H3,(H2,36,45)(H,40,41,42,43)/t22-,26+,30-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 683.84 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 67121976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).