(2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
C34H40FN7O7 — CID 169121234
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOC(CN(C)C(=O)OCc1ccccc1)Cn1cnc2c(F)ccc(-c3ccnc(N[C@H]4C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C4)n3)c21
InChIInChI=1S/C34H40FN7O7/c1-34(2,3)49-33(46)42-16-22(15-27(42)30(43)44)38-31-36-14-13-26(39-31)24-11-12-25(35)28-29(24)41(20-37-28)18-23(47-5)17-40(4)32(45)48-19-21-9-7-6-8-10-21/h6-14,20,22-23,27H,15-19H2,1-5H3,(H,43,44)(H,36,38,39)/t22-,23?,27-/m0/s1
InChIKeyXCVGYRPKCLTVKD-IQAFUUOHSA-N
MW677.73 g/mol
LogP4.79
Rot. Bonds11
About (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
(2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 169121234) has the molecular formula C34H40FN7O7 and a molecular weight of 677.73 g/mol. Its IUPAC name is (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid |
|---|---|
| PubChem CID | 169121234 |
| Molecular Formula | C34H40FN7O7 |
| Molecular Weight | 677.73 g/mol |
| Exact Mass | 677.30 |
| IUPAC Name | (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid |
| SMILES | COC(CN(C)C(=O)OCc1ccccc1)Cn1cnc2c(F)ccc(-c3ccnc(N[C@H]4C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C4)n3)c21 |
| InChI | InChI=1S/C34H40FN7O7/c1-34(2,3)49-33(46)42-16-22(15-27(42)30(43)44)38-31-36-14-13-26(39-31)24-11-12-25(35)28-29(24)41(20-37-28)18-23(47-5)17-40(4)32(45)48-19-21-9-7-6-8-10-21/h6-14,20,22-23,27H,15-19H2,1-5H3,(H,43,44)(H,36,38,39)/t22-,23?,27-/m0/s1 |
| InChIKey | XCVGYRPKCLTVKD-IQAFUUOHSA-N |
| XLogP | 4.79 |
| TPSA | 161.24 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 49 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 677.73 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 169121234) is (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COC(CN(C)C(=O)OCc1ccccc1)Cn1cnc2c(F)ccc(-c3ccnc(N[C@H]4C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C4)n3)c21.
What is the InChIKey of (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XCVGYRPKCLTVKD-IQAFUUOHSA-N. The full InChI is InChI=1S/C34H40FN7O7/c1-34(2,3)49-33(46)42-16-22(15-27(42)30(43)44)38-31-36-14-13-26(39-31)24-11-12-25(35)28-29(24)41(20-37-28)18-23(47-5)17-40(4)32(45)48-19-21-9-7-6-8-10-21/h6-14,20,22-23,27H,15-19H2,1-5H3,(H,43,44)(H,36,38,39)/t22-,23?,27-/m0/s1.
What are the key properties of (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 677.73 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169121234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 169121234 — identifiers, structure, computed properties (public domain)
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