4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid

C37H50F2N4O7Si — CID 145373220

About 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 145373220) has the molecular formula C37H50F2N4O7Si and a molecular weight of 728.91 g/mol. Its IUPAC name is 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 145373220
• Molecular Formula: C37H50F2N4O7Si
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.34
• IUPAC Name: 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@H](CNC(=O)OCC[Si](C)(C)C)NC(=O)CCC(=O)O)C(=O)CO
• InChI: InChI=1S/C37H50F2N4O7Si/c1-37(2,3)35(31-18-26(29-19-27(38)12-13-30(29)39)22-42(31)21-25-10-8-7-9-11-25)43(33(46)24-44)23-28(41-32(45)14-15-34(47)48)20-40-36(49)50-16-17-51(4,5)6/h7-13,18-19,22,28,35,44H,14-17,20-21,23-24H2,1-6H3,(H,40,49)(H,41,45)(H,47,48)/t28-,35?/m0/s1
• InChIKey: DHSWMVLJYIPGNJ-GYKKGXIBSA-N
• XLogP: 5.80
• TPSA: 150.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	5.80
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 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid (CID 145373220) is 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is DHSWMVLJYIPGNJ-GYKKGXIBSA-N. The full InChI is InChI=1S/C37H50F2N4O7Si/c1-37(2,3)35(31-18-26(29-19-27(38)12-13-30(29)39)22-42(31)21-25-10-8-7-9-11-25)43(33(46)24-44)23-28(41-32(45)14-15-34(47)48)20-40-36(49)50-16-17-51(4,5)6/h7-13,18-19,22,28,35,44H,14-17,20-21,23-24H2,1-6H3,(H,40,49)(H,41,45)(H,47,48)/t28-,35?/m0/s1.

What are the key properties of 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 728.91 g/mol, XLogP of 5.80, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-3-(2-trimethylsilylethoxycarbonylamino)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145373220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).