(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
C34H35F2N5O8 — CID 122512726
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
SMILESCCCOCCOCCOc1ccc(F)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)O)C[C@H]2NC(=O)c2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C34H35F2N5O8/c1-2-11-47-12-13-48-14-15-49-28-10-9-24(35)30(36)29(28)31(42)20-3-5-21(6-4-20)32(43)38-26-18-41(34(45)46)19-27(26)39-33(44)22-7-8-23-17-37-40-25(23)16-22/h3-10,16-17,26-27H,2,11-15,18-19H2,1H3,(H,37,40)(H,38,43)(H,39,44)(H,45,46)/t26-,27-/m1/s1
InChIKeyJUJKBBXNRWAYCX-KAYWLYCHSA-N
MW679.68 g/mol
LogP3.78
Rot. Bonds15
About (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 122512726) has the molecular formula C34H35F2N5O8 and a molecular weight of 679.68 g/mol. Its IUPAC name is (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid.
Molecular Properties
| Compound Name | (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid |
|---|---|
| PubChem CID | 122512726 |
| Molecular Formula | C34H35F2N5O8 |
| Molecular Weight | 679.68 g/mol |
| Exact Mass | 679.25 |
| IUPAC Name | (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid |
| SMILES | CCCOCCOCCOc1ccc(F)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)O)C[C@H]2NC(=O)c2ccc3cn[nH]c3c2)cc1 |
| InChI | InChI=1S/C34H35F2N5O8/c1-2-11-47-12-13-48-14-15-49-28-10-9-24(35)30(36)29(28)31(42)20-3-5-21(6-4-20)32(43)38-26-18-41(34(45)46)19-27(26)39-33(44)22-7-8-23-17-37-40-25(23)16-22/h3-10,16-17,26-27H,2,11-15,18-19H2,1H3,(H,37,40)(H,38,43)(H,39,44)(H,45,46)/t26-,27-/m1/s1 |
| InChIKey | JUJKBBXNRWAYCX-KAYWLYCHSA-N |
| XLogP | 3.78 |
| TPSA | 172.18 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 49 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 679.68 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid (CID 122512726) is (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid is CCCOCCOCCOc1ccc(F)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)O)C[C@H]2NC(=O)c2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is JUJKBBXNRWAYCX-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H35F2N5O8/c1-2-11-47-12-13-48-14-15-49-28-10-9-24(35)30(36)29(28)31(42)20-3-5-21(6-4-20)32(43)38-26-18-41(34(45)46)19-27(26)39-33(44)22-7-8-23-17-37-40-25(23)16-22/h3-10,16-17,26-27H,2,11-15,18-19H2,1H3,(H,37,40)(H,38,43)(H,39,44)(H,45,46)/t26-,27-/m1/s1.
What are the key properties of (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid?
(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 679.68 g/mol, XLogP of 3.78, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122512726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 122512726 — identifiers, structure, computed properties (public domain)
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