2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate

C42H63F2N5O7Si2 — CID 140836103

About 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate

2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate (PubChem CID 140836103) has the molecular formula C42H63F2N5O7Si2 and a molecular weight of 844.16 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate
• PubChem CID: 140836103
• Molecular Formula: C42H63F2N5O7Si2
• Molecular Weight: 844.16 g/mol
• Exact Mass: 843.42
• IUPAC Name: 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)OCC[Si](C)(C)C)C(=O)N[C@H](CN)C(=O)OCC[Si](C)(C)C)C(=O)CO
• InChI: InChI=1S/C42H63F2N5O7Si2/c1-42(2,3)38(36-23-30(32-24-31(43)15-16-33(32)44)27-48(36)26-29-13-11-10-12-14-29)49(37(51)28-50)18-17-34(47-41(54)56-20-22-58(7,8)9)39(52)46-35(25-45)40(53)55-19-21-57(4,5)6/h10-16,23-24,27,34-35,38,50H,17-22,25-26,28,45H2,1-9H3,(H,46,52)(H,47,54)/t34-,35+,38-/m0/s1
• InChIKey: WDZZBQQKDRYPRB-OKMNAHNHSA-N
• XLogP: 6.54
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.16
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate?

The IUPAC name of 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate (CID 140836103) is 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate.

What is the SMILES notation for 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate?

The canonical SMILES for 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)OCC[Si](C)(C)C)C(=O)N[C@H](CN)C(=O)OCC[Si](C)(C)C)C(=O)CO.

What is the InChIKey of 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate?

The InChIKey is WDZZBQQKDRYPRB-OKMNAHNHSA-N. The full InChI is InChI=1S/C42H63F2N5O7Si2/c1-42(2,3)38(36-23-30(32-24-31(43)15-16-33(32)44)27-48(36)26-29-13-11-10-12-14-29)49(37(51)28-50)18-17-34(47-41(54)56-20-22-58(7,8)9)39(52)46-35(25-45)40(53)55-19-21-57(4,5)6/h10-16,23-24,27,34-35,38,50H,17-22,25-26,28,45H2,1-9H3,(H,46,52)(H,47,54)/t34-,35+,38-/m0/s1.

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

2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate has a molecular weight of 844.16 g/mol, XLogP of 6.54, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (2R)-3-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoyl]amino]propanoate is sourced from PubChem (CID 140836103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).