N-[5-[3-[[4-[2-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[5-[3-[[4-[2-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[5-[3-[[4-[2-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]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-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 167533333) has the molecular formula C61H76F3N9O9S and a molecular weight of 1168.39 g/mol. Its IUPAC name is N-[5-[3-[[4-[2-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]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-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID	167533333
Molecular Formula	C61H76F3N9O9S
Molecular Weight	1168.39 g/mol
Exact Mass	1167.54
IUPAC Name	N-[5-[3-[[4-[2-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]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)COCCOCC(=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/C61H76F3N9O9S/c1-40-57(83-39-67-40)43-12-9-41(10-13-43)11-16-54(76)53-32-46(74)36-73(53)59(80)50(60(2,3)4)31-47(75)37-81-27-28-82-38-56(78)65-17-18-70-21-23-71(24-22-70)35-42-7-6-8-44(29-42)45-14-15-52(72-25-19-69(5)20-26-72)51(30-45)68-58(79)48-34-66-55(77)33-49(48)61(62,63)64/h6-10,12-15,29-30,33-34,39,46,50,53,74H,11,16-28,31-32,35-38H2,1-5H3,(H,65,78)(H,66,77)(H,68,79)/t46-,50-,53+/m1/s1
InChIKey	PPMBUJLERQLWNA-DLMZLXCFSA-N
XLogP	6.55
TPSA	210.05 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	24
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.39
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[4-[2-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]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-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 167533333) is N-[5-[3-[[4-[2-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]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-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]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-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]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)COCCOCC(=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-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is PPMBUJLERQLWNA-DLMZLXCFSA-N. The full InChI is InChI=1S/C61H76F3N9O9S/c1-40-57(83-39-67-40)43-12-9-41(10-13-43)11-16-54(76)53-32-46(74)36-73(53)59(80)50(60(2,3)4)31-47(75)37-81-27-28-82-38-56(78)65-17-18-70-21-23-71(24-22-70)35-42-7-6-8-44(29-42)45-14-15-52(72-25-19-69(5)20-26-72)51(30-45)68-58(79)48-34-66-55(77)33-49(48)61(62,63)64/h6-10,12-15,29-30,33-34,39,46,50,53,74H,11,16-28,31-32,35-38H2,1-5H3,(H,65,78)(H,66,77)(H,68,79)/t46-,50-,53+/m1/s1.

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

Where does this data come from?

All data for N-[5-[3-[[4-[2-[[2-[2-[(4S)-4-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethoxy]acetyl]amino]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 167533333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).