(3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C78H105FN20O17 — CID 170297969

About (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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 170297969) has the molecular formula C78H105FN20O17 and a molecular weight of 1613.82 g/mol. Its IUPAC name is (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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: (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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: 170297969
• Molecular Formula: C78H105FN20O17
• Molecular Weight: 1613.82 g/mol
• Exact Mass: 1612.80
• IUPAC Name: (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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(OCCCCN=[N+]=[N-])ccc1-c1ccc(CC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)NC(=O)CCCCCc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1
• InChI: InChI=1S/C78H105FN20O17/c1-9-50-36-54(116-31-16-15-30-85-97-81)28-29-55(50)51-26-24-48(25-27-51)35-58(70(109)86-57(68(80)107)22-17-18-49-33-44(2)32-45(3)34-49)87-71(110)60(38-65(105)106)88-72(111)61(42-100)89-73(112)66(46(4)101)92-76(115)78(8,39-52-19-13-14-21-56(52)79)94-74(113)67(47(5)102)91-64(104)41-83-69(108)59(37-62-95-98-99-96-62)90-75(114)77(6,7)93-63(103)23-12-10-11-20-53-40-82-43-84-53/h13-14,19,21,24-29,32-34,36,40,43,46-47,57-61,66-67,100-102H,9-12,15-18,20,22-23,30-31,35,37-39,41-42H2,1-8H3,(H2,80,107)(H,82,84)(H,83,108)(H,86,109)(H,87,110)(H,88,111)(H,89,112)(H,90,114)(H,91,104)(H,92,115)(H,93,103)(H,94,113)(H,105,106)(H,95,96,98,99)/t46-,47-,57+,58?,59+,60+,61+,66+,67+,78+/m1/s1
• InChIKey: IHTDARIDQWUTFB-FJDJPBEDSA-N
• XLogP: 1.22
• TPSA: 573.21 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.82
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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 (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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 170297969) is (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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 (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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 (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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(OCCCCN=[N+]=[N-])ccc1-c1ccc(CC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(C)(C)NC(=O)CCCCCc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.

What is the InChIKey of (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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 IHTDARIDQWUTFB-FJDJPBEDSA-N. The full InChI is InChI=1S/C78H105FN20O17/c1-9-50-36-54(116-31-16-15-30-85-97-81)28-29-55(50)51-26-24-48(25-27-51)35-58(70(109)86-57(68(80)107)22-17-18-49-33-44(2)32-45(3)34-49)87-71(110)60(38-65(105)106)88-72(111)61(42-100)89-73(112)66(46(4)101)92-76(115)78(8,39-52-19-13-14-21-56(52)79)94-74(113)67(47(5)102)91-64(104)41-83-69(108)59(37-62-95-98-99-96-62)90-75(114)77(6,7)93-63(103)23-12-10-11-20-53-40-82-43-84-53/h13-14,19,21,24-29,32-34,36,40,43,46-47,57-61,66-67,100-102H,9-12,15-18,20,22-23,30-31,35,37-39,41-42H2,1-8H3,(H2,80,107)(H,82,84)(H,83,108)(H,86,109)(H,87,110)(H,88,111)(H,89,112)(H,90,114)(H,91,104)(H,92,115)(H,93,103)(H,94,113)(H,105,106)(H,95,96,98,99)/t46-,47-,57+,58?,59+,60+,61+,66+,67+,78+/m1/s1.

What are the key properties of (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]acetyl]amino]butanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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 1613.82 g/mol, XLogP of 1.22, 49 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(2-fluorophenyl)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(2S)-2-[[2-[6-(1H-imidazol-4-yl)hexanoylamino]-2-methylpropanoyl]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 170297969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).