(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid

C97H122F4N18O26 — CID 171621492

About (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 171621492) has the molecular formula C97H122F4N18O26 and a molecular weight of 2032.13 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 171621492
• Molecular Formula: C97H122F4N18O26
• Molecular Weight: 2032.13 g/mol
• Exact Mass: 2030.87
• IUPAC Name: (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: C[C@H](NC(=O)CCOCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCNC(=O)[C@@H](CCC(=O)O)NC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C97H122F4N18O26/c1-54(107-77(125)32-39-145-40-33-78(126)111-70(45-74(102)122)93(141)112-67(91(139)104-34-29-76(124)110-69(95(143)144)24-28-85(134)135)30-37-117(82(130)52-120)86(96(3,4)5)72-41-58(62-43-60(98)19-21-64(62)100)49-115(72)47-56-15-11-9-12-16-56)88(136)108-55(2)89(137)114-71(46-75(103)123)94(142)113-68(92(140)106-36-35-105-90(138)66(23-27-84(132)133)109-79(127)51-119-80(128)25-26-81(119)129)31-38-118(83(131)53-121)87(97(6,7)8)73-42-59(63-44-61(99)20-22-65(63)101)50-116(73)48-57-17-13-10-14-18-57/h9-22,25-26,41-44,49-50,54-55,66-71,86-87,120-121H,23-24,27-40,45-48,51-53H2,1-8H3,(H2,102,122)(H2,103,123)(H,104,139)(H,105,138)(H,106,140)(H,107,125)(H,108,136)(H,109,127)(H,110,124)(H,111,126)(H,112,141)(H,113,142)(H,114,137)(H,132,133)(H,134,135)(H,143,144)/t54-,55-,66+,67-,68-,69+,70-,71-,86-,87-/m0/s1
• InChIKey: JIYHYMKQHWYUIN-DJKDNEEGSA-N
• XLogP: 0.52
• TPSA: 655.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 58
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.13
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (CID 171621492) is (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is C[C@H](NC(=O)CCOCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCNC(=O)[C@@H](CCC(=O)O)NC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The InChIKey is JIYHYMKQHWYUIN-DJKDNEEGSA-N. The full InChI is InChI=1S/C97H122F4N18O26/c1-54(107-77(125)32-39-145-40-33-78(126)111-70(45-74(102)122)93(141)112-67(91(139)104-34-29-76(124)110-69(95(143)144)24-28-85(134)135)30-37-117(82(130)52-120)86(96(3,4)5)72-41-58(62-43-60(98)19-21-64(62)100)49-115(72)47-56-15-11-9-12-16-56)88(136)108-55(2)89(137)114-71(46-75(103)123)94(142)113-68(92(140)106-36-35-105-90(138)66(23-27-84(132)133)109-79(127)51-119-80(128)25-26-81(119)129)31-38-118(83(131)53-121)87(97(6,7)8)73-42-59(63-44-61(99)20-22-65(63)101)50-116(73)48-57-17-13-10-14-18-57/h9-22,25-26,41-44,49-50,54-55,66-71,86-87,120-121H,23-24,27-40,45-48,51-53H2,1-8H3,(H2,102,122)(H2,103,123)(H,104,139)(H,105,138)(H,106,140)(H,107,125)(H,108,136)(H,109,127)(H,110,124)(H,111,126)(H,112,141)(H,113,142)(H,114,137)(H,132,133)(H,134,135)(H,143,144)/t54-,55-,66+,67-,68-,69+,70-,71-,86-,87-/m0/s1.

What are the key properties of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 2032.13 g/mol, XLogP of 0.52, 58 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[3-[3-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[(2R)-4-carboxy-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]propanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 171621492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).