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

C44H63F2N5O8 — CID 147784449

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

ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate (PubChem CID 147784449) has the molecular formula C44H63F2N5O8 and a molecular weight of 828.01 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate
• PubChem CID: 147784449
• Molecular Formula: C44H63F2N5O8
• Molecular Weight: 828.01 g/mol
• Exact Mass: 827.46
• IUPAC Name: ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)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/C44H63F2N5O8/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/h10-16,23-24,26,33-34,37,39,52,54H,17-22,25,27,47H2,1-9H3,(H,48,56)(H,49,53)/t33-,34+,37?,39-/m0/s1
• InChIKey: HIKKHPAJMWLBPO-HPIUHYHASA-N
• XLogP: 5.35
• TPSA: 185.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.01
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate (CID 147784449) is ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)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 (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate?

The InChIKey is HIKKHPAJMWLBPO-HPIUHYHASA-N. The full InChI is InChI=1S/C44H63F2N5O8/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/h10-16,23-24,26,33-34,37,39,52,54H,17-22,25,27,47H2,1-9H3,(H,48,56)(H,49,53)/t33-,34+,37?,39-/m0/s1.

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

ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate has a molecular weight of 828.01 g/mol, XLogP of 5.35, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R)-2-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoyl]amino]propanoylamino]pentanedioate is sourced from PubChem (CID 147784449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).