ditert-butyl (2S)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate

C44H61F2N5O8 — CID 130454276

About ditert-butyl (2S)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate

ditert-butyl (2S)-2-[3-[[(2S)-2-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 130454276) has the molecular formula C44H61F2N5O8 and a molecular weight of 825.99 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[3-[[(2S)-2-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: ditert-butyl (2S)-2-[3-[[(2S)-2-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: 130454276
• Molecular Formula: C44H61F2N5O8
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.45
• IUPAC Name: ditert-butyl (2S)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)CCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H61F2N5O8/c1-42(2,3)39(35-23-29(31-24-30(45)15-16-32(31)46)26-50(35)25-28-13-11-10-12-14-28)51(37(54)27-52)22-20-33(47)40(56)48-21-19-36(53)49-34(41(57)59-44(7,8)9)17-18-38(55)58-43(4,5)6/h10-16,23-24,26,33-34,39,52H,17-22,25,27,47H2,1-9H3,(H,48,56)(H,49,53)/t33-,34-,39-/m0/s1
• InChIKey: DCODVKIFYKTNQB-VUBYTHPOSA-N
• XLogP: 5.56
• TPSA: 182.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[3-[[(2S)-2-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 ditert-butyl (2S)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate (CID 130454276) is ditert-butyl (2S)-2-[3-[[(2S)-2-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 ditert-butyl (2S)-2-[3-[[(2S)-2-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 ditert-butyl (2S)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)CCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[3-[[(2S)-2-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 DCODVKIFYKTNQB-VUBYTHPOSA-N. The full InChI is InChI=1S/C44H61F2N5O8/c1-42(2,3)39(35-23-29(31-24-30(45)15-16-32(31)46)26-50(35)25-28-13-11-10-12-14-28)51(37(54)27-52)22-20-33(47)40(56)48-21-19-36(53)49-34(41(57)59-44(7,8)9)17-18-38(55)58-43(4,5)6/h10-16,23-24,26,33-34,39,52H,17-22,25,27,47H2,1-9H3,(H,48,56)(H,49,53)/t33-,34-,39-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioate?

ditert-butyl (2S)-2-[3-[[(2S)-2-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 825.99 g/mol, XLogP of 5.56, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[3-[[(2S)-2-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 130454276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).