5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide

C46H61N7O6S2 — CID 170265159

About 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide

5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide (PubChem CID 170265159) has the molecular formula C46H61N7O6S2 and a molecular weight of 872.17 g/mol. Its IUPAC name is 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide
• PubChem CID: 170265159
• Molecular Formula: C46H61N7O6S2
• Molecular Weight: 872.17 g/mol
• Exact Mass: 871.41
• IUPAC Name: 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide
• SMILES: C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(C)c1C)C(C)(C)C
• InChI: InChI=1S/C46H61N7O6S2/c1-28-12-17-36(37-26-60-45(50-37)52-19-21-58-22-20-52)41(29(28)2)59-25-40(56)47-18-10-9-11-39(55)51-43(46(6,7)8)44(57)53-24-35(54)23-38(53)31(4)49-30(3)33-13-15-34(16-14-33)42-32(5)48-27-61-42/h12-17,26-27,30,35,38,43,49,54H,4,9-11,18-25H2,1-3,5-8H3,(H,47,56)(H,51,55)/t30-,35+,38-,43+/m0/s1
• InChIKey: WBTYXWHBTPUYLN-DWBIPNPJSA-N
• XLogP: 6.72
• TPSA: 158.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.17
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide?

The IUPAC name of 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide (CID 170265159) is 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide.

What is the SMILES notation for 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide?

The canonical SMILES for 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide is C=C(N[C@@H](C)c1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(C)c1C)C(C)(C)C.

What is the InChIKey of 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide?

The InChIKey is WBTYXWHBTPUYLN-DWBIPNPJSA-N. The full InChI is InChI=1S/C46H61N7O6S2/c1-28-12-17-36(37-26-60-45(50-37)52-19-21-58-22-20-52)41(29(28)2)59-25-40(56)47-18-10-9-11-39(55)51-43(46(6,7)8)44(57)53-24-35(54)23-38(53)31(4)49-30(3)33-13-15-34(16-14-33)42-32(5)48-27-61-42/h12-17,26-27,30,35,38,43,49,54H,4,9-11,18-25H2,1-3,5-8H3,(H,47,56)(H,51,55)/t30-,35+,38-,43+/m0/s1.

What are the key properties of 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide?

5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide has a molecular weight of 872.17 g/mol, XLogP of 6.72, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2,3-dimethyl-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 170265159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).