methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate

C37H49F2N3O7Si — CID 140836090

About methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate

methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate (PubChem CID 140836090) has the molecular formula C37H49F2N3O7Si and a molecular weight of 713.90 g/mol. Its IUPAC name is methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate
• PubChem CID: 140836090
• Molecular Formula: C37H49F2N3O7Si
• Molecular Weight: 713.90 g/mol
• Exact Mass: 713.33
• IUPAC Name: methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate
• SMILES: COC(=O)[C@H](CCN(C(=O)COC(C)=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C37H49F2N3O7Si/c1-25(43)49-24-33(44)42(17-16-31(35(45)47-5)40-36(46)48-18-19-50(6,7)8)34(37(2,3)4)32-20-27(29-21-28(38)14-15-30(29)39)23-41(32)22-26-12-10-9-11-13-26/h9-15,20-21,23,31,34H,16-19,22,24H2,1-8H3,(H,40,46)/t31-,34-/m0/s1
• InChIKey: UBRYOQHIZOJQGB-VBTAUBHQSA-N
• XLogP: 6.96
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.90
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate?

The IUPAC name of methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate (CID 140836090) is methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate.

What is the SMILES notation for methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate?

The canonical SMILES for methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate is COC(=O)[C@H](CCN(C(=O)COC(C)=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OCC[Si](C)(C)C.

What is the InChIKey of methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate?

The InChIKey is UBRYOQHIZOJQGB-VBTAUBHQSA-N. The full InChI is InChI=1S/C37H49F2N3O7Si/c1-25(43)49-24-33(44)42(17-16-31(35(45)47-5)40-36(46)48-18-19-50(6,7)8)34(37(2,3)4)32-20-27(29-21-28(38)14-15-30(29)39)23-41(32)22-26-12-10-9-11-13-26/h9-15,20-21,23,31,34H,16-19,22,24H2,1-8H3,(H,40,46)/t31-,34-/m0/s1.

What are the key properties of methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate?

methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate has a molecular weight of 713.90 g/mol, XLogP of 6.96, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[(2-acetyloxyacetyl)-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoate is sourced from PubChem (CID 140836090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).