N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C67H88F3N9O11S — CID 167540424

About N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167540424) has the molecular formula C67H88F3N9O11S and a molecular weight of 1284.55 g/mol. Its IUPAC name is N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 167540424
• Molecular Formula: C67H88F3N9O11S
• Molecular Weight: 1284.55 g/mol
• Exact Mass: 1283.63
• IUPAC Name: N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCC(=O)NCCN2CCN(Cc3cccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C67H88F3N9O11S/c1-46-63(91-45-73-46)49-12-9-47(10-13-49)11-16-60(82)59-40-53(81)44-79(59)65(86)56(66(2,3)4)39-52(80)17-29-87-31-33-89-35-36-90-34-32-88-30-18-61(83)71-19-20-76-23-25-77(26-24-76)43-48-7-6-8-50(37-48)51-14-15-58(78-27-21-75(5)22-28-78)57(38-51)74-64(85)54-42-72-62(84)41-55(54)67(68,69)70/h6-10,12-15,37-38,41-42,45,53,56,59,81H,11,16-36,39-40,43-44H2,1-5H3,(H,71,83)(H,72,84)(H,74,85)/t53-,56-,59+/m1/s1
• InChIKey: ZSIAYWQGGMTCLA-TZCAUNAQSA-N
• XLogP: 7.36
• TPSA: 228.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.55
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167540424) is N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCC(=O)NCCN2CCN(Cc3cccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is ZSIAYWQGGMTCLA-TZCAUNAQSA-N. The full InChI is InChI=1S/C67H88F3N9O11S/c1-46-63(91-45-73-46)49-12-9-47(10-13-49)11-16-60(82)59-40-53(81)44-79(59)65(86)56(66(2,3)4)39-52(80)17-29-87-31-33-89-35-36-90-34-32-88-30-18-61(83)71-19-20-76-23-25-77(26-24-76)43-48-7-6-8-50(37-48)51-14-15-58(78-27-21-75(5)22-28-78)57(38-51)74-64(85)54-42-72-62(84)41-55(54)67(68,69)70/h6-10,12-15,37-38,41-42,45,53,56,59,81H,11,16-36,39-40,43-44H2,1-5H3,(H,71,83)(H,72,84)(H,74,85)/t53-,56-,59+/m1/s1.

What are the key properties of N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1284.55 g/mol, XLogP of 7.36, 32 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[4-[2-[3-[2-[2-[2-[(5S)-5-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167540424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).