2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C100H149FN20O25 — CID 164962208

About 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 164962208) has the molecular formula C100H149FN20O25 and a molecular weight of 2050.40 g/mol. Its IUPAC name is 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 164962208
• Molecular Formula: C100H149FN20O25
• Molecular Weight: 2050.40 g/mol
• Exact Mass: 2049.10
• IUPAC Name: 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)NC(CCCc1cc(C)cc(C)c1)C(N)=O.CCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCCC(C)C)nn2)ccc1-c1ccc(CC(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(C)(Cc2ccccc2F)NC(=O)C(NC(=O)CNC(=O)C(Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)C(C)O)C(C)O)cc1
• InChI: InChI=1S/C85H127FN18O23.C15H22N2O2/c1-10-60-45-65(127-29-14-13-27-104-51-64(98-103-104)53-126-43-42-125-41-40-124-39-38-123-37-36-122-35-34-121-33-32-120-31-30-119-28-15-16-55(2)3)23-24-66(60)61-21-19-59(20-22-61)44-56(4)91-77(112)69(47-73(109)110)92-78(113)70(52-105)93-79(114)74(57(5)106)96-83(118)85(9,48-62-17-11-12-18-67(62)86)97-80(115)75(58(6)107)95-72(108)50-89-76(111)68(46-71-99-101-102-100-71)94-82(117)84(7,8)81(116)88-26-25-63-49-87-54-90-63;1-10-7-11(2)9-13(8-10)5-4-6-14(15(16)19)17-12(3)18/h11-12,17-24,45,49,51,54-58,68-70,74-75,105-107H,10,13-16,25-44,46-48,50,52-53H2,1-9H3,(H,87,90)(H,88,116)(H,89,111)(H,91,112)(H,92,113)(H,93,114)(H,94,117)(H,95,108)(H,96,118)(H,97,115)(H,109,110)(H,99,100,101,102);7-9,14H,4-6H2,1-3H3,(H2,16,19)(H,17,18)
• InChIKey: BZLKYOZUTZKYBC-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 629.00 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 72
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.40
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 164962208) is 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CC(=O)NC(CCCc1cc(C)cc(C)c1)C(N)=O.CCc1cc(OCCCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCCC(C)C)nn2)ccc1-c1ccc(CC(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(C)(Cc2ccccc2F)NC(=O)C(NC(=O)CNC(=O)C(Cc2nn[nH]n2)NC(=O)C(C)(C)C(=O)NCCc2cnc[nH]2)C(C)O)C(C)O)cc1.

What is the InChIKey of 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is BZLKYOZUTZKYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H127FN18O23.C15H22N2O2/c1-10-60-45-65(127-29-14-13-27-104-51-64(98-103-104)53-126-43-42-125-41-40-124-39-38-123-37-36-122-35-34-121-33-32-120-31-30-119-28-15-16-55(2)3)23-24-66(60)61-21-19-59(20-22-61)44-56(4)91-77(112)69(47-73(109)110)92-78(113)70(52-105)93-79(114)74(57(5)106)96-83(118)85(9,48-62-17-11-12-18-67(62)86)97-80(115)75(58(6)107)95-72(108)50-89-76(111)68(46-71-99-101-102-100-71)94-82(117)84(7,8)81(116)88-26-25-63-49-87-54-90-63;1-10-7-11(2)9-13(8-10)5-4-6-14(15(16)19)17-12(3)18/h11-12,17-24,45,49,51,54-58,68-70,74-75,105-107H,10,13-16,25-44,46-48,50,52-53H2,1-9H3,(H,87,90)(H,88,116)(H,89,111)(H,91,112)(H,92,113)(H,93,114)(H,94,117)(H,95,108)(H,96,118)(H,97,115)(H,109,110)(H,99,100,101,102);7-9,14H,4-6H2,1-3H3,(H2,16,19)(H,17,18).

What are the key properties of 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2050.40 g/mol, XLogP of 1.99, 72 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-5-(3,5-dimethylphenyl)pentanamide;4-[1-[4-[2-ethyl-4-[4-[4-[2-[2-[2-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butoxy]phenyl]phenyl]propan-2-ylamino]-3-[[2-[[2-[[3-(2-fluorophenyl)-2-[[3-hydroxy-2-[[2-[[2-[[3-[2-(1H-imidazol-5-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 164962208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).