3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid
C42H48N6O10S — CID 121255589
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCOCCC(=O)O
InChIInChI=1S/C42H48N6O10S/c1-42(2,3)26-22-33(39(56-5)34(23-26)48-59(6,53)54)47-41(52)46-32-14-15-35(30-11-8-7-10-29(30)32)58-28-16-19-43-37(25-28)45-27-12-13-31(36(24-27)55-4)40(51)44-18-9-20-57-21-17-38(49)50/h7-8,10-16,19,22-25,48H,9,17-18,20-21H2,1-6H3,(H,43,45)(H,44,51)(H,49,50)(H2,46,47,52)
InChIKeyWKPQSKWTJGTQEH-UHFFFAOYSA-N
MW828.94 g/mol
LogP7.71
Rot. Bonds18
About 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid
3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid (PubChem CID 121255589) has the molecular formula C42H48N6O10S and a molecular weight of 828.94 g/mol. Its IUPAC name is 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid.
Molecular Properties
| Compound Name | 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid |
|---|---|
| PubChem CID | 121255589 |
| Molecular Formula | C42H48N6O10S |
| Molecular Weight | 828.94 g/mol |
| Exact Mass | 828.32 |
| IUPAC Name | 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid |
| SMILES | COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCOCCC(=O)O |
| InChI | InChI=1S/C42H48N6O10S/c1-42(2,3)26-22-33(39(56-5)34(23-26)48-59(6,53)54)47-41(52)46-32-14-15-35(30-11-8-7-10-29(30)32)58-28-16-19-43-37(25-28)45-27-12-13-31(36(24-27)55-4)40(51)44-18-9-20-57-21-17-38(49)50/h7-8,10-16,19,22-25,48H,9,17-18,20-21H2,1-6H3,(H,43,45)(H,44,51)(H,49,50)(H2,46,47,52) |
| InChIKey | WKPQSKWTJGTQEH-UHFFFAOYSA-N |
| XLogP | 7.71 |
| TPSA | 215.54 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 59 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 828.94 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid?
The IUPAC name of 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid (CID 121255589) is 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid?
The canonical SMILES for 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCOCCC(=O)O.
What is the InChIKey of 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid?
The InChIKey is WKPQSKWTJGTQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O10S/c1-42(2,3)26-22-33(39(56-5)34(23-26)48-59(6,53)54)47-41(52)46-32-14-15-35(30-11-8-7-10-29(30)32)58-28-16-19-43-37(25-28)45-27-12-13-31(36(24-27)55-4)40(51)44-18-9-20-57-21-17-38(49)50/h7-8,10-16,19,22-25,48H,9,17-18,20-21H2,1-6H3,(H,43,45)(H,44,51)(H,49,50)(H2,46,47,52).
What are the key properties of 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid?
3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid has a molecular weight of 828.94 g/mol, XLogP of 7.71, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid is sourced from PubChem (CID 121255589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 121255589 — identifiers, structure, computed properties (public domain)
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