dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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

C66H83F2N9O14 — CID 171621485

About dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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 171621485) has the molecular formula C66H83F2N9O14 and a molecular weight of 1264.43 g/mol. Its IUPAC name is dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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: 171621485
• Molecular Formula: C66H83F2N9O14
• Molecular Weight: 1264.43 g/mol
• Exact Mass: 1263.60
• IUPAC Name: dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C)C(=O)N(C)[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/C66H83F2N9O14/c1-41(71-64(88)91-66(6,7)8)62(86)75(9)42(2)59(83)74-52(35-54(69)79)61(85)73-50(60(84)70-31-29-55(80)72-51(63(87)90-40-45-23-17-12-18-24-45)27-28-57(82)89-39-44-21-15-11-16-22-44)30-32-77(56(81)38-78)58(65(3,4)5)53-33-46(48-34-47(67)25-26-49(48)68)37-76(53)36-43-19-13-10-14-20-43/h10-26,33-34,37,41-42,50-52,58,78H,27-32,35-36,38-40H2,1-9H3,(H2,69,79)(H,70,84)(H,71,88)(H,72,80)(H,73,85)(H,74,83)/t41-,42-,50-,51+,52-,58-/m0/s1
• InChIKey: UNKUTQWZCDCXPE-ZFWBOIHHSA-N
• XLogP: 5.64
• TPSA: 316.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1264.43
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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 171621485) is dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C)C(=O)N(C)[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-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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 UNKUTQWZCDCXPE-ZFWBOIHHSA-N. The full InChI is InChI=1S/C66H83F2N9O14/c1-41(71-64(88)91-66(6,7)8)62(86)75(9)42(2)59(83)74-52(35-54(69)79)61(85)73-50(60(84)70-31-29-55(80)72-51(63(87)90-40-45-23-17-12-18-24-45)27-28-57(82)89-39-44-21-15-11-16-22-44)30-32-77(56(81)38-78)58(65(3,4)5)53-33-46(48-34-47(67)25-26-49(48)68)37-76(53)36-43-19-13-10-14-20-43/h10-26,33-34,37,41-42,50-52,58,78H,27-32,35-36,38-40H2,1-9H3,(H2,69,79)(H,70,84)(H,71,88)(H,72,80)(H,73,85)(H,74,83)/t41-,42-,50-,51+,52-,58-/m0/s1.

What are the key properties of dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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 1264.43 g/mol, XLogP of 5.64, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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 171621485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).