(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C48H58N6O9S — CID 170126525

About (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170126525) has the molecular formula C48H58N6O9S and a molecular weight of 895.09 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170126525
• Molecular Formula: C48H58N6O9S
• Molecular Weight: 895.09 g/mol
• Exact Mass: 894.40
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(/C=C/c2ccc3cc(OCCOCCOCCOCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)ccc3n2)ccn1
• InChI: InChI=1S/C48H58N6O9S/c1-31(34-8-10-35(11-9-34)44-32(2)50-30-64-44)51-46(57)41-27-38(55)28-54(41)47(58)45(48(3,4)5)53-42(56)29-62-22-21-60-19-20-61-23-24-63-39-15-16-40-36(26-39)12-14-37(52-40)13-7-33-17-18-49-43(25-33)59-6/h7-18,25-26,30-31,38,41,45,55H,19-24,27-29H2,1-6H3,(H,51,57)(H,53,56)/b13-7+/t31-,38+,41-,45?/m0/s1
• InChIKey: BSDYPWOEDRXKMP-QLNHJFOUSA-N
• XLogP: 6.04
• TPSA: 183.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.09
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170126525) is (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc(/C=C/c2ccc3cc(OCCOCCOCCOCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)ccc3n2)ccn1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is BSDYPWOEDRXKMP-QLNHJFOUSA-N. The full InChI is InChI=1S/C48H58N6O9S/c1-31(34-8-10-35(11-9-34)44-32(2)50-30-64-44)51-46(57)41-27-38(55)28-54(41)47(58)45(48(3,4)5)53-42(56)29-62-22-21-60-19-20-61-23-24-63-39-15-16-40-36(26-39)12-14-37(52-40)13-7-33-17-18-49-43(25-33)59-6/h7-18,25-26,30-31,38,41,45,55H,19-24,27-29H2,1-6H3,(H,51,57)(H,53,56)/b13-7+/t31-,38+,41-,45?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 895.09 g/mol, XLogP of 6.04, 21 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-[2-[[2-[2-[2-[2-[2-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinolin-6-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170126525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).