Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate
C128H108Cl4F7N16O24S2+ — CID 158687878
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate
SMILESCCOCc1cc(OC)c(-c2cnc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cccnc23)c(OC)c1.COC(=O)[C@@H](Cc1ccc(-c2c(OC)cccc2OC)c2cnccc12)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(-[n+]3cnc[nH]3)cc2)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C=CCO2)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(OC)cccc2OC)c2cnccc12)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(-n3cncn3)cc2)cc1F
InChIInChI=1S/2C36H30F2N6O7S.C30H29F2N3O6.C26H18Cl4FNO4/c2*1-49-31-5-4-6-32(50-2)33(31)26-12-7-21(25-13-14-39-18-27(25)26)15-30(36(46)51-3)42-35(45)34-28(37)16-22(17-29(34)38)43-52(47,48)24-10-8-23(9-11-24)44-20-40-19-41-44;1-5-41-16-17-12-24(38-2)26(25(13-17)39-3)19-15-34-22(18-8-7-11-33-28(18)19)14-23(30(37)40-4)35-29(36)27-20(31)9-6-10-21(27)32;1-35-26(34)21(32-25(33)23-17(27)5-2-6-18(23)28)10-13-7-8-16(24-15(13)4-3-9-36-24)22-19(29)11-14(31)12-20(22)30/h4-14,16-20,30H,15H2,1-3H3,(H2,42,43,45);4-14,16-20,30,43H,15H2,1-3H3,(H,42,45);6-13,15,23H,5,14,16H2,1-4H3,(H,35,36);2-8,11-12,21H,9-10H2,1H3,(H,32,33)/p+1/t2*30-;23-;21-/m1000/s1
InChIKeyDDCBXSOEOLRWJV-MJAPOYRJSA-O
MW2593.29 g/mol
LogP21.27
Rot. Bonds41
About Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate
Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate (PubChem CID 158687878) has the molecular formula C128H108Cl4F7N16O24S2+ and a molecular weight of 2593.29 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate.
Molecular Properties
| Compound Name | Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate |
|---|---|
| PubChem CID | 158687878 |
| Molecular Formula | C128H108Cl4F7N16O24S2+ |
| Molecular Weight | 2593.29 g/mol |
| Exact Mass | 2589.58 |
| IUPAC Name | methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate |
| SMILES | CCOCc1cc(OC)c(-c2cnc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cccnc23)c(OC)c1.COC(=O)[C@@H](Cc1ccc(-c2c(OC)cccc2OC)c2cnccc12)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(-[n+]3cnc[nH]3)cc2)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C=CCO2)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(OC)cccc2OC)c2cnccc12)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(-n3cncn3)cc2)cc1F |
| InChI | InChI=1S/2C36H30F2N6O7S.C30H29F2N3O6.C26H18Cl4FNO4/c2*1-49-31-5-4-6-32(50-2)33(31)26-12-7-21(25-13-14-39-18-27(25)26)15-30(36(46)51-3)42-35(45)34-28(37)16-22(17-29(34)38)43-52(47,48)24-10-8-23(9-11-24)44-20-40-19-41-44;1-5-41-16-17-12-24(38-2)26(25(13-17)39-3)19-15-34-22(18-8-7-11-33-28(18)19)14-23(30(37)40-4)35-29(36)27-20(31)9-6-10-21(27)32;1-35-26(34)21(32-25(33)23-17(27)5-2-6-18(23)28)10-13-7-8-16(24-15(13)4-3-9-36-24)22-19(29)11-14(31)12-20(22)30/h4-14,16-20,30H,15H2,1-3H3,(H2,42,43,45);4-14,16-20,30,43H,15H2,1-3H3,(H,42,45);6-13,15,23H,5,14,16H2,1-4H3,(H,35,36);2-8,11-12,21H,9-10H2,1H3,(H,32,33)/p+1/t2*30-;23-;21-/m1000/s1 |
| InChIKey | DDCBXSOEOLRWJV-MJAPOYRJSA-O |
| XLogP | 21.27 |
| TPSA | 502.61 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 181 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2593.29 |
| LogP ≤ 5 | 21.27 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate?
The IUPAC name of Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate (CID 158687878) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate.
What is the SMILES notation for Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate?
The canonical SMILES for Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate is CCOCc1cc(OC)c(-c2cnc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cccnc23)c(OC)c1.COC(=O)[C@@H](Cc1ccc(-c2c(OC)cccc2OC)c2cnccc12)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(-[n+]3cnc[nH]3)cc2)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C=CCO2)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(OC)cccc2OC)c2cnccc12)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(-n3cncn3)cc2)cc1F.
What is the InChIKey of Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate?
The InChIKey is DDCBXSOEOLRWJV-MJAPOYRJSA-O. The full InChI is InChI=1S/2C36H30F2N6O7S.C30H29F2N3O6.C26H18Cl4FNO4/c2*1-49-31-5-4-6-32(50-2)33(31)26-12-7-21(25-13-14-39-18-27(25)26)15-30(36(46)51-3)42-35(45)34-28(37)16-22(17-29(34)38)43-52(47,48)24-10-8-23(9-11-24)44-20-40-19-41-44;1-5-41-16-17-12-24(38-2)26(25(13-17)39-3)19-15-34-22(18-8-7-11-33-28(18)19)14-23(30(37)40-4)35-29(36)27-20(31)9-6-10-21(27)32;1-35-26(34)21(32-25(33)23-17(27)5-2-6-18(23)28)10-13-7-8-16(24-15(13)4-3-9-36-24)22-19(29)11-14(31)12-20(22)30/h4-14,16-20,30H,15H2,1-3H3,(H2,42,43,45);4-14,16-20,30,43H,15H2,1-3H3,(H,42,45);6-13,15,23H,5,14,16H2,1-4H3,(H,35,36);2-8,11-12,21H,9-10H2,1H3,(H,32,33)/p+1/t2*30-;23-;21-/m1000/s1.
What are the key properties of Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate?
Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate has a molecular weight of 2593.29 g/mol, XLogP of 21.27, 41 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2H-chromen-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-1,6-naphthyridin-5-yl]propanoate;methyl (2R)-2-[[2,6-difluoro-4-[[4-(1H-1,2,4-triazol-2-ium-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[4-(1,2,4-triazol-1-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-(2,6-dimethoxyphenyl)isoquinolin-5-yl]propanoate is sourced from PubChem (CID 158687878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158687878 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.