methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C43H41FN10O6 — CID 68564800

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 68564800) has the molecular formula C43H41FN10O6 and a molecular weight of 812.86 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 68564800
• Molecular Formula: C43H41FN10O6
• Molecular Weight: 812.86 g/mol
• Exact Mass: 812.32
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]4)cn3)cc2F)[nH]1)c1ccccc1
• InChI: InChI=1S/C43H41FN10O6/c1-59-43(58)52-35(25-10-4-2-5-11-25)40(55)53-18-8-14-33(53)39-49-24-32(51-39)29-17-16-27(20-30(29)44)37-46-21-28(22-47-37)31-23-48-38(50-31)34-15-9-19-54(34)41(56)36(60-42(45)57)26-12-6-3-7-13-26/h2-7,10-13,16-17,20-24,33-36H,8-9,14-15,18-19H2,1H3,(H2,45,57)(H,48,50)(H,49,51)(H,52,58)/t33-,34-,35+,36+/m0/s1
• InChIKey: HJJMLQGJEIWOKO-CLLHQPRTSA-N
• XLogP: 6.32
• TPSA: 214.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.86
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 68564800) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]4)cn3)cc2F)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is HJJMLQGJEIWOKO-CLLHQPRTSA-N. The full InChI is InChI=1S/C43H41FN10O6/c1-59-43(58)52-35(25-10-4-2-5-11-25)40(55)53-18-8-14-33(53)39-49-24-32(51-39)29-17-16-27(20-30(29)44)37-46-21-28(22-47-37)31-23-48-38(50-31)34-15-9-19-54(34)41(56)36(60-42(45)57)26-12-6-3-7-13-26/h2-7,10-13,16-17,20-24,33-36H,8-9,14-15,18-19H2,1H3,(H2,45,57)(H,48,50)(H,49,51)(H,52,58)/t33-,34-,35+,36+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 812.86 g/mol, XLogP of 6.32, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 68564800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).