About (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 138748877) has the molecular formula C35H31ClN4O5
and a molecular weight of 623.11 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid |
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| PubChem CID | 138748877 |
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| Molecular Formula | C35H31ClN4O5 |
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| Molecular Weight | 623.11 g/mol |
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| Exact Mass | 622.20 |
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| IUPAC Name | (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid |
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| SMILES | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2cccnc2c1 |
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| InChI | InChI=1S/C35H31ClN4O5/c1-22-27(5-3-7-29(22)26-9-8-25-6-4-10-39-31(25)13-26)20-45-33-14-32(44-19-24-11-23(15-37)16-38-17-24)28(12-30(33)36)18-40-35(2,21-41)34(42)43/h3-14,16-17,40-41H,18-21H2,1-2H3,(H,42,43)/t35-/m1/s1 |
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| InChIKey | WOUXWMPGUCIXHU-PGUFJCEWSA-N |
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| XLogP | 6.21 |
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| TPSA | 137.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.11 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 138748877) is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2cccnc2c1.
What is the InChIKey of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is WOUXWMPGUCIXHU-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H31ClN4O5/c1-22-27(5-3-7-29(22)26-9-8-25-6-4-10-39-31(25)13-26)20-45-33-14-32(44-19-24-11-23(15-37)16-38-17-24)28(12-30(33)36)18-40-35(2,21-41)34(42)43/h3-14,16-17,40-41H,18-21H2,1-2H3,(H,42,43)/t35-/m1/s1.
What are the key properties of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 623.11 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinolin-7-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138748877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).