3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
C31H38N8O5S — CID 122639037
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1cc(-c2ccnc(Nc3cnn(CC(NC(=O)OC(C)(C)C)C(=O)O)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H38N8O5S/c1-18-12-19(8-9-20(18)13-33-25(40)24-15-34-27(45-24)30(2,3)4)22-10-11-32-28(37-22)36-21-14-35-39(16-21)17-23(26(41)42)38-29(43)44-31(5,6)7/h8-12,14-16,23H,13,17H2,1-7H3,(H,33,40)(H,38,43)(H,41,42)(H,32,36,37)
InChIKeyMIFUEIMUHAUWDC-UHFFFAOYSA-N
MW634.76 g/mol
LogP5.05
Rot. Bonds10
About 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 122639037) has the molecular formula C31H38N8O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid |
|---|---|
| PubChem CID | 122639037 |
| Molecular Formula | C31H38N8O5S |
| Molecular Weight | 634.76 g/mol |
| Exact Mass | 634.27 |
| IUPAC Name | 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid |
| SMILES | Cc1cc(-c2ccnc(Nc3cnn(CC(NC(=O)OC(C)(C)C)C(=O)O)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1 |
| InChI | InChI=1S/C31H38N8O5S/c1-18-12-19(8-9-20(18)13-33-25(40)24-15-34-27(45-24)30(2,3)4)22-10-11-32-28(37-22)36-21-14-35-39(16-21)17-23(26(41)42)38-29(43)44-31(5,6)7/h8-12,14-16,23H,13,17H2,1-7H3,(H,33,40)(H,38,43)(H,41,42)(H,32,36,37) |
| InChIKey | MIFUEIMUHAUWDC-UHFFFAOYSA-N |
| XLogP | 5.05 |
| TPSA | 173.25 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 634.76 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 122639037) is 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1cc(-c2ccnc(Nc3cnn(CC(NC(=O)OC(C)(C)C)C(=O)O)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MIFUEIMUHAUWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O5S/c1-18-12-19(8-9-20(18)13-33-25(40)24-15-34-27(45-24)30(2,3)4)22-10-11-32-28(37-22)36-21-14-35-39(16-21)17-23(26(41)42)38-29(43)44-31(5,6)7/h8-12,14-16,23H,13,17H2,1-7H3,(H,33,40)(H,38,43)(H,41,42)(H,32,36,37).
What are the key properties of 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 634.76 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 122639037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 122639037 — identifiers, structure, computed properties (public domain)
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