About (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 59901420) has the molecular formula C31H28F3N3O6S
and a molecular weight of 627.64 g/mol. Its IUPAC name is (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid |
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| PubChem CID | 59901420 |
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| Molecular Formula | C31H28F3N3O6S |
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| Molecular Weight | 627.64 g/mol |
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| Exact Mass | 627.17 |
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| IUPAC Name | (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid |
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| SMILES | COc1ccc(-c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1 |
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| InChI | InChI=1S/C31H28F3N3O6S/c1-43-27-15-12-23(17-28(27)44(41,42)37-26(18-29(38)39)21-6-3-2-4-7-21)22-8-5-9-25(16-22)36-30(40)35-19-20-10-13-24(14-11-20)31(32,33)34/h2-17,26,37H,18-19H2,1H3,(H,38,39)(H2,35,36,40)/t26-/m1/s1 |
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| InChIKey | CKGIDAXHSDXCTI-AREMUKBSSA-N |
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| XLogP | 6.20 |
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| TPSA | 133.83 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.64 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 59901420) is (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is CKGIDAXHSDXCTI-AREMUKBSSA-N. The full InChI is InChI=1S/C31H28F3N3O6S/c1-43-27-15-12-23(17-28(27)44(41,42)37-26(18-29(38)39)21-6-3-2-4-7-21)22-8-5-9-25(16-22)36-30(40)35-19-20-10-13-24(14-11-20)31(32,33)34/h2-17,26,37H,18-19H2,1H3,(H,38,39)(H2,35,36,40)/t26-/m1/s1.
What are the key properties of (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 627.64 g/mol, XLogP of 6.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 59901420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).