dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate

C112H143F4N17O24 — CID 171621561

About dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate

dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate (PubChem CID 171621561) has the molecular formula C112H143F4N17O24 and a molecular weight of 2187.46 g/mol. Its IUPAC name is dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate
• PubChem CID: 171621561
• Molecular Formula: C112H143F4N17O24
• Molecular Weight: 2187.46 g/mol
• Exact Mass: 2186.04
• IUPAC Name: dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate
• SMILES: C[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)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)NCCC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C112H143F4N17O24/c1-66(121-91(138)43-41-81(129-108(153)157-112(13,14)15)104(149)123-68(3)101(146)127-86(57-96(143)156-111(10,11)12)106(151)128-84(55-89(117)136)103(148)119-47-28-49-132(93(140)62-134)97(109(4,5)6)87-51-73(77-53-75(113)37-39-79(77)115)60-130(87)58-69-29-20-16-21-30-69)99(144)122-67(2)100(145)126-85(56-90(118)137)105(150)125-82(102(147)120-48-45-92(139)124-83(107(152)155-65-72-35-26-19-27-36-72)42-44-95(142)154-64-71-33-24-18-25-34-71)46-50-133(94(141)63-135)98(110(7,8)9)88-52-74(78-54-76(114)38-40-80(78)116)61-131(88)59-70-31-22-17-23-32-70/h16-27,29-40,51-54,60-61,66-68,81-86,97-98,134-135H,28,41-50,55-59,62-65H2,1-15H3,(H2,117,136)(H2,118,137)(H,119,148)(H,120,147)(H,121,138)(H,122,144)(H,123,149)(H,124,139)(H,125,150)(H,126,145)(H,127,146)(H,128,151)(H,129,153)/t66-,67-,68-,81-,82-,83+,84-,85-,86-,97-,98-/m0/s1
• InChIKey: SKHWVRDEZGHDFT-QOQGATFWSA-N
• XLogP: 7.56
• TPSA: 585.35 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.46
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate?

The IUPAC name of dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate (CID 171621561) is dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate.

What is the SMILES notation for dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate?

The canonical SMILES for dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate is C[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)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)NCCC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate?

The InChIKey is SKHWVRDEZGHDFT-QOQGATFWSA-N. The full InChI is InChI=1S/C112H143F4N17O24/c1-66(121-91(138)43-41-81(129-108(153)157-112(13,14)15)104(149)123-68(3)101(146)127-86(57-96(143)156-111(10,11)12)106(151)128-84(55-89(117)136)103(148)119-47-28-49-132(93(140)62-134)97(109(4,5)6)87-51-73(77-53-75(113)37-39-79(77)115)60-130(87)58-69-29-20-16-21-30-69)99(144)122-67(2)100(145)126-85(56-90(118)137)105(150)125-82(102(147)120-48-45-92(139)124-83(107(152)155-65-72-35-26-19-27-36-72)42-44-95(142)154-64-71-33-24-18-25-34-71)46-50-133(94(141)63-135)98(110(7,8)9)88-52-74(78-54-76(114)38-40-80(78)116)61-131(88)59-70-31-22-17-23-32-70/h16-27,29-40,51-54,60-61,66-68,81-86,97-98,134-135H,28,41-50,55-59,62-65H2,1-15H3,(H2,117,136)(H2,118,137)(H,119,148)(H,120,147)(H,121,138)(H,122,144)(H,123,149)(H,124,139)(H,125,150)(H,126,145)(H,127,146)(H,128,151)(H,129,153)/t66-,67-,68-,81-,82-,83+,84-,85-,86-,97-,98-/m0/s1.

What are the key properties of dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate?

dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate has a molecular weight of 2187.46 g/mol, XLogP of 7.56, 56 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate is sourced from PubChem (CID 171621561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).