(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
C36H42FN5O8 — CID 169121273
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOC(CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cc(F)cc(-c3cccc(O[C@H]4C[C@@H](C(=O)O)N(C(=O)OCc5ccccc5)C4)n3)c21
InChIInChI=1S/C36H42FN5O8/c1-22-38-29-16-24(37)15-27(32(29)41(22)20-26(47-6)18-40(5)34(45)50-36(2,3)4)28-13-10-14-31(39-28)49-25-17-30(33(43)44)42(19-25)35(46)48-21-23-11-8-7-9-12-23/h7-16,25-26,30H,17-21H2,1-6H3,(H,43,44)/t25-,26?,30-/m0/s1
InChIKeyOASZMWOLWKPBBK-FCCLCDQHSA-N
MW691.76 g/mol
LogP5.67
Rot. Bonds11
About (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 169121273) has the molecular formula C36H42FN5O8 and a molecular weight of 691.76 g/mol. Its IUPAC name is (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid |
|---|---|
| PubChem CID | 169121273 |
| Molecular Formula | C36H42FN5O8 |
| Molecular Weight | 691.76 g/mol |
| Exact Mass | 691.30 |
| IUPAC Name | (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid |
| SMILES | COC(CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cc(F)cc(-c3cccc(O[C@H]4C[C@@H](C(=O)O)N(C(=O)OCc5ccccc5)C4)n3)c21 |
| InChI | InChI=1S/C36H42FN5O8/c1-22-38-29-16-24(37)15-27(32(29)41(22)20-26(47-6)18-40(5)34(45)50-36(2,3)4)28-13-10-14-31(39-28)49-25-17-30(33(43)44)42(19-25)35(46)48-21-23-11-8-7-9-12-23/h7-16,25-26,30H,17-21H2,1-6H3,(H,43,44)/t25-,26?,30-/m0/s1 |
| InChIKey | OASZMWOLWKPBBK-FCCLCDQHSA-N |
| XLogP | 5.67 |
| TPSA | 145.55 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 691.76 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 169121273) is (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is COC(CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cc(F)cc(-c3cccc(O[C@H]4C[C@@H](C(=O)O)N(C(=O)OCc5ccccc5)C4)n3)c21.
What is the InChIKey of (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is OASZMWOLWKPBBK-FCCLCDQHSA-N. The full InChI is InChI=1S/C36H42FN5O8/c1-22-38-29-16-24(37)15-27(32(29)41(22)20-26(47-6)18-40(5)34(45)50-36(2,3)4)28-13-10-14-31(39-28)49-25-17-30(33(43)44)42(19-25)35(46)48-21-23-11-8-7-9-12-23/h7-16,25-26,30H,17-21H2,1-6H3,(H,43,44)/t25-,26?,30-/m0/s1.
What are the key properties of (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 691.76 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169121273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 169121273 — identifiers, structure, computed properties (public domain)
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