3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid
C40H39F5N2O6S — CID 156851842
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid
SMILESCc1c(F)c(F)c(F)c(F)c1S(=O)(=O)N(CC(=O)N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)c1cc(C(=O)O)ccc1OC1CC1)Cc1ccccc1F
InChIInChI=1S/C40H39F5N2O6S/c1-22-34(42)35(43)36(44)37(45)38(22)54(51,52)46(20-26-7-5-6-8-30(26)41)21-33(48)47(31-18-25(39(49)50)11-14-32(31)53-29-12-13-29)19-23-15-27(24-9-10-24)17-28(16-23)40(2,3)4/h5-8,11,14-18,24,29H,9-10,12-13,19-21H2,1-4H3,(H,49,50)
InChIKeyFJMUMDUCJCWCTQ-UHFFFAOYSA-N
MW770.82 g/mol
LogP8.53
Rot. Bonds13
About 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid
3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid (PubChem CID 156851842) has the molecular formula C40H39F5N2O6S and a molecular weight of 770.82 g/mol. Its IUPAC name is 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid.
Molecular Properties
| Compound Name | 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid |
|---|---|
| PubChem CID | 156851842 |
| Molecular Formula | C40H39F5N2O6S |
| Molecular Weight | 770.82 g/mol |
| Exact Mass | 770.24 |
| IUPAC Name | 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid |
| SMILES | Cc1c(F)c(F)c(F)c(F)c1S(=O)(=O)N(CC(=O)N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)c1cc(C(=O)O)ccc1OC1CC1)Cc1ccccc1F |
| InChI | InChI=1S/C40H39F5N2O6S/c1-22-34(42)35(43)36(44)37(45)38(22)54(51,52)46(20-26-7-5-6-8-30(26)41)21-33(48)47(31-18-25(39(49)50)11-14-32(31)53-29-12-13-29)19-23-15-27(24-9-10-24)17-28(16-23)40(2,3)4/h5-8,11,14-18,24,29H,9-10,12-13,19-21H2,1-4H3,(H,49,50) |
| InChIKey | FJMUMDUCJCWCTQ-UHFFFAOYSA-N |
| XLogP | 8.53 |
| TPSA | 104.22 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 770.82 |
| LogP ≤ 5 | 8.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid?
The IUPAC name of 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid (CID 156851842) is 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid?
The canonical SMILES for 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid is Cc1c(F)c(F)c(F)c(F)c1S(=O)(=O)N(CC(=O)N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)c1cc(C(=O)O)ccc1OC1CC1)Cc1ccccc1F.
What is the InChIKey of 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid?
The InChIKey is FJMUMDUCJCWCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F5N2O6S/c1-22-34(42)35(43)36(44)37(45)38(22)54(51,52)46(20-26-7-5-6-8-30(26)41)21-33(48)47(31-18-25(39(49)50)11-14-32(31)53-29-12-13-29)19-23-15-27(24-9-10-24)17-28(16-23)40(2,3)4/h5-8,11,14-18,24,29H,9-10,12-13,19-21H2,1-4H3,(H,49,50).
What are the key properties of 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid?
3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid has a molecular weight of 770.82 g/mol, XLogP of 8.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid is sourced from PubChem (CID 156851842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156851842 — identifiers, structure, computed properties (public domain)
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