2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate

C46H62F2N6O5Si — CID 140753124

About 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate

2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate (PubChem CID 140753124) has the molecular formula C46H62F2N6O5Si and a molecular weight of 845.12 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate
• PubChem CID: 140753124
• Molecular Formula: C46H62F2N6O5Si
• Molecular Weight: 845.12 g/mol
• Exact Mass: 844.45
• IUPAC Name: 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)N(CCCNC(=O)OCC[Si](C)(C)C)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H62F2N6O5Si/c1-30(2)40(49)43(56)51-31(3)42(55)52-36-19-16-33(17-20-36)44(57)54(23-13-22-50-45(58)59-24-25-60(7,8)9)41(46(4,5)6)39-26-34(37-27-35(47)18-21-38(37)48)29-53(39)28-32-14-11-10-12-15-32/h10-12,14-21,26-27,29-31,40-41H,13,22-25,28,49H2,1-9H3,(H,50,58)(H,51,56)(H,52,55)/t31-,40-,41-/m0/s1
• InChIKey: BTDZOCHOXVJHOD-BENFJVROSA-N
• XLogP: 8.59
• TPSA: 147.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.12
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate?

The IUPAC name of 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate (CID 140753124) is 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate.

What is the SMILES notation for 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate?

The canonical SMILES for 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)N(CCCNC(=O)OCC[Si](C)(C)C)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate?

The InChIKey is BTDZOCHOXVJHOD-BENFJVROSA-N. The full InChI is InChI=1S/C46H62F2N6O5Si/c1-30(2)40(49)43(56)51-31(3)42(55)52-36-19-16-33(17-20-36)44(57)54(23-13-22-50-45(58)59-24-25-60(7,8)9)41(46(4,5)6)39-26-34(37-27-35(47)18-21-38(37)48)29-53(39)28-32-14-11-10-12-15-32/h10-12,14-21,26-27,29-31,40-41H,13,22-25,28,49H2,1-9H3,(H,50,58)(H,51,56)(H,52,55)/t31-,40-,41-/m0/s1.

What are the key properties of 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate?

2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate has a molecular weight of 845.12 g/mol, XLogP of 8.59, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl N-[3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate is sourced from PubChem (CID 140753124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).