tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate

C45H66F2N6O8Si — CID 175501269

About tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate

tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate (PubChem CID 175501269) has the molecular formula C45H66F2N6O8Si and a molecular weight of 885.14 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate
• PubChem CID: 175501269
• Molecular Formula: C45H66F2N6O8Si
• Molecular Weight: 885.14 g/mol
• Exact Mass: 884.47
• IUPAC Name: tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CCC(NCCNC(=O)C(CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OCC[Si](C)(C)C)C(N)=O
• InChI: InChI=1S/C45H66F2N6O8Si/c1-44(2,3)40(37-25-31(33-26-32(46)15-16-34(33)47)28-52(37)27-30-13-11-10-12-14-30)53(38(55)29-54)22-19-36(51-43(59)60-23-24-62(7,8)9)42(58)50-21-20-49-35(41(48)57)17-18-39(56)61-45(4,5)6/h10-16,25-26,28,35-36,40,49,54H,17-24,27,29H2,1-9H3,(H2,48,57)(H,50,58)(H,51,59)
• InChIKey: LUGKBADGEXLZJJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 194.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.14
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate (CID 175501269) is tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(NCCNC(=O)C(CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OCC[Si](C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate?

The InChIKey is LUGKBADGEXLZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66F2N6O8Si/c1-44(2,3)40(37-25-31(33-26-32(46)15-16-34(33)47)28-52(37)27-30-13-11-10-12-14-30)53(38(55)29-54)22-19-36(51-43(59)60-23-24-62(7,8)9)42(58)50-21-20-49-35(41(48)57)17-18-39(56)61-45(4,5)6/h10-16,25-26,28,35-36,40,49,54H,17-24,27,29H2,1-9H3,(H2,48,57)(H,50,58)(H,51,59).

What are the key properties of tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate?

tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate has a molecular weight of 885.14 g/mol, XLogP of 5.89, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-amino-4-[2-[[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 175501269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).