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

C45H54F2N4O8 — CID 135196458

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

(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid (PubChem CID 135196458) has the molecular formula C45H54F2N4O8 and a molecular weight of 816.94 g/mol. Its IUPAC name is (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid
• PubChem CID: 135196458
• Molecular Formula: C45H54F2N4O8
• Molecular Weight: 816.94 g/mol
• Exact Mass: 816.39
• IUPAC Name: (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid
• SMILES: CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C45H54F2N4O8/c1-28(2)34(23-40(54)59-27-31-15-11-8-12-16-31)43(56)48-29(3)42(55)49-37(44(57)58)19-20-51(39(53)26-52)41(45(4,5)6)38-21-32(35-22-33(46)17-18-36(35)47)25-50(38)24-30-13-9-7-10-14-30/h7-18,21-22,25,28-29,34,37,41,52H,19-20,23-24,26-27H2,1-6H3,(H,48,56)(H,49,55)(H,57,58)/t29-,34-,37-,41-/m0/s1
• InChIKey: HJZXPMZVWBMAOE-VQXPXOEYSA-N
• XLogP: 6.26
• TPSA: 167.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid (CID 135196458) is (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid is CC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[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 (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid?

The InChIKey is HJZXPMZVWBMAOE-VQXPXOEYSA-N. The full InChI is InChI=1S/C45H54F2N4O8/c1-28(2)34(23-40(54)59-27-31-15-11-8-12-16-31)43(56)48-29(3)42(55)49-37(44(57)58)19-20-51(39(53)26-52)41(45(4,5)6)38-21-32(35-22-33(46)17-18-36(35)47)25-50(38)24-30-13-9-7-10-14-30/h7-18,21-22,25,28-29,34,37,41,52H,19-20,23-24,26-27H2,1-6H3,(H,48,56)(H,49,55)(H,57,58)/t29-,34-,37-,41-/m0/s1.

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

(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 816.94 g/mol, XLogP of 6.26, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2S)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 135196458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).