(2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid

C46H55F2N3O8 — CID 160534369

About (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid

(2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid (PubChem CID 160534369) has the molecular formula C46H55F2N3O8 and a molecular weight of 815.96 g/mol. Its IUPAC name is (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid
• PubChem CID: 160534369
• Molecular Formula: C46H55F2N3O8
• Molecular Weight: 815.96 g/mol
• Exact Mass: 815.40
• IUPAC Name: (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid
• SMILES: CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)C[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H55F2N3O8/c1-29(2)36(24-42(55)59-28-32-15-11-8-12-16-32)44(56)49-30(3)40(53)22-33(45(57)58)19-20-51(41(54)27-52)43(46(4,5)6)39-21-34(37-23-35(47)17-18-38(37)48)26-50(39)25-31-13-9-7-10-14-31/h7-18,21,23,26,29-30,33,36,43,52H,19-20,22,24-25,27-28H2,1-6H3,(H,49,56)(H,57,58)/t30-,33+,36-,43-/m0/s1
• InChIKey: QVYOKQHGBHWURO-SYSNJXOESA-N
• XLogP: 7.35
• TPSA: 155.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.96
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid?

The IUPAC name of (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid (CID 160534369) is (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid?

The canonical SMILES for (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid is CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)C[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid?

The InChIKey is QVYOKQHGBHWURO-SYSNJXOESA-N. The full InChI is InChI=1S/C46H55F2N3O8/c1-29(2)36(24-42(55)59-28-32-15-11-8-12-16-32)44(56)49-30(3)40(53)22-33(45(57)58)19-20-51(41(54)27-52)43(46(4,5)6)39-21-34(37-23-35(47)17-18-38(37)48)26-50(39)25-31-13-9-7-10-14-31/h7-18,21,23,26,29-30,33,36,43,52H,19-20,22,24-25,27-28H2,1-6H3,(H,49,56)(H,57,58)/t30-,33+,36-,43-/m0/s1.

What are the key properties of (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid?

(2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid has a molecular weight of 815.96 g/mol, XLogP of 7.35, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]ethyl]-4-oxo-5-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 160534369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).