4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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

C78H103FN20O17 — CID 170300407

About 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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

4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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 170300407) has the molecular formula C78H103FN20O17 and a molecular weight of 1611.80 g/mol. Its IUPAC name is 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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: 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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: 170300407
• Molecular Formula: C78H103FN20O17
• Molecular Weight: 1611.80 g/mol
• Exact Mass: 1610.78
• IUPAC Name: 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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: CCc1cc(OCCCCn2cc(C)nn2)ccc1-c1ccc(CC(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)C(=O)NC(CCCc2cc(C)cc(C)c2)C(N)=O)cc1
• InChI: InChI=1S/C78H103FN20O17/c1-10-50-34-54(116-29-14-13-28-99-40-45(4)93-98-99)24-25-55(50)51-22-20-48(21-23-51)33-58(69(108)85-57(67(80)106)19-15-16-49-31-43(2)30-44(3)32-49)86-70(109)60(36-64(104)105)87-71(110)61(41-100)88-72(111)65(46(5)101)91-76(115)78(9,37-52-17-11-12-18-56(52)79)92-73(112)66(47(6)102)90-63(103)39-83-68(107)59(35-62-94-96-97-95-62)89-75(114)77(7,8)74(113)82-27-26-53-38-81-42-84-53/h11-12,17-18,20-25,30-32,34,38,40,42,46-47,57-61,65-66,100-102H,10,13-16,19,26-29,33,35-37,39,41H2,1-9H3,(H2,80,106)(H,81,84)(H,82,113)(H,83,107)(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,89,114)(H,90,103)(H,91,115)(H,92,112)(H,104,105)(H,94,95,96,97)
• InChIKey: KJUCFIIKRWAZPV-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 555.16 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 46
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.80
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

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 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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 170300407) is 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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 CCc1cc(OCCCCn2cc(C)nn2)ccc1-c1ccc(CC(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)C(=O)NC(CCCc2cc(C)cc(C)c2)C(N)=O)cc1.

What is the InChIKey of 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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 KJUCFIIKRWAZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H103FN20O17/c1-10-50-34-54(116-29-14-13-28-99-40-45(4)93-98-99)24-25-55(50)51-22-20-48(21-23-51)33-58(69(108)85-57(67(80)106)19-15-16-49-31-43(2)30-44(3)32-49)86-70(109)60(36-64(104)105)87-71(110)61(41-100)88-72(111)65(46(5)101)91-76(115)78(9,37-52-17-11-12-18-56(52)79)92-73(112)66(47(6)102)90-63(103)39-83-68(107)59(35-62-94-96-97-95-62)89-75(114)77(7,8)74(113)82-27-26-53-38-81-42-84-53/h11-12,17-18,20-25,30-32,34,38,40,42,46-47,57-61,65-66,100-102H,10,13-16,19,26-29,33,35-37,39,41H2,1-9H3,(H2,80,106)(H,81,84)(H,82,113)(H,83,107)(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,89,114)(H,90,103)(H,91,115)(H,92,112)(H,104,105)(H,94,95,96,97).

What are the key properties of 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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?

4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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 1611.80 g/mol, XLogP of -0.80, 46 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[2-ethyl-4-[4-(4-methyltriazol-1-yl)butoxy]phenyl]phenyl]-1-oxopropan-2-yl]amino]-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 170300407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).