(2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H67F3N10O7S — CID 162617575

About (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162617575) has the molecular formula C55H67F3N10O7S and a molecular weight of 1069.26 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-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-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 162617575
• Molecular Formula: C55H67F3N10O7S
• Molecular Weight: 1069.26 g/mol
• Exact Mass: 1068.49
• IUPAC Name: (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(C(C=O)CN[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)c(N2CCOCC2)c1
• InChI: InChI=1S/C55H67F3N10O7S/c1-34(37-10-12-38(13-11-37)48-36(3)62-33-76-48)63-51(72)46-27-44(70)31-68(46)53(73)49(54(4,5)6)60-30-43(32-69)66-16-14-65(15-17-66)18-23-75-52-47(67-19-21-74-22-20-67)25-40(28-61-52)45-26-42(29-59-35(45)2)64-50(71)39-8-7-9-41(24-39)55(56,57)58/h7-13,24-26,28-29,32-34,43-44,46,49,60,70H,14-23,27,30-31H2,1-6H3,(H,63,72)(H,64,71)/t34-,43?,44+,46-,49-/m0/s1
• InChIKey: XXYKCGBIMVFUKB-OJSDNCLSSA-N
• XLogP: 6.40
• TPSA: 194.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.26
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-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-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162617575) is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-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-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-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-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(C(C=O)CN[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)c(N2CCOCC2)c1.

What is the InChIKey of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XXYKCGBIMVFUKB-OJSDNCLSSA-N. The full InChI is InChI=1S/C55H67F3N10O7S/c1-34(37-10-12-38(13-11-37)48-36(3)62-33-76-48)63-51(72)46-27-44(70)31-68(46)53(73)49(54(4,5)6)60-30-43(32-69)66-16-14-65(15-17-66)18-23-75-52-47(67-19-21-74-22-20-67)25-40(28-61-52)45-26-42(29-59-35(45)2)64-50(71)39-8-7-9-41(24-39)55(56,57)58/h7-13,24-26,28-29,32-34,43-44,46,49,60,70H,14-23,27,30-31H2,1-6H3,(H,63,72)(H,64,71)/t34-,43?,44+,46-,49-/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1069.26 g/mol, XLogP of 6.40, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[2-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]-3-oxopropyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162617575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).