2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate

C36H51F2N5O5Si — CID 140753063

About 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate

2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 140753063) has the molecular formula C36H51F2N5O5Si and a molecular weight of 699.92 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 140753063
• Molecular Formula: C36H51F2N5O5Si
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.36
• IUPAC Name: 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)OCC[Si](C)(C)C)C(=O)NCCN)C(=O)CO
• InChI: InChI=1S/C36H51F2N5O5Si/c1-36(2,3)33(31-20-26(28-21-27(37)12-13-29(28)38)23-42(31)22-25-10-8-7-9-11-25)43(32(45)24-44)17-14-30(34(46)40-16-15-39)41-35(47)48-18-19-49(4,5)6/h7-13,20-21,23,30,33,44H,14-19,22,24,39H2,1-6H3,(H,40,46)(H,41,47)/t30-,33-/m0/s1
• InChIKey: CCJAJVNZXGXLLS-DITALETJSA-N
• XLogP: 5.29
• TPSA: 138.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate (CID 140753063) is 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate?

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

What is the InChIKey of 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is CCJAJVNZXGXLLS-DITALETJSA-N. The full InChI is InChI=1S/C36H51F2N5O5Si/c1-36(2,3)33(31-20-26(28-21-27(37)12-13-29(28)38)23-42(31)22-25-10-8-7-9-11-25)43(32(45)24-44)17-14-30(34(46)40-16-15-39)41-35(47)48-18-19-49(4,5)6/h7-13,20-21,23,30,33,44H,14-19,22,24,39H2,1-6H3,(H,40,46)(H,41,47)/t30-,33-/m0/s1.

What are the key properties of 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate?

2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 699.92 g/mol, XLogP of 5.29, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl N-[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140753063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).