About (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
(2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 138687401) has the molecular formula C33H30ClN5O5
and a molecular weight of 612.09 g/mol. Its IUPAC name is (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid |
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| PubChem CID | 138687401 |
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| Molecular Formula | C33H30ClN5O5 |
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| Molecular Weight | 612.09 g/mol |
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| Exact Mass | 611.19 |
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| IUPAC Name | (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)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-c1ccc2nc[nH]c2c1 |
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| InChI | InChI=1S/C33H30ClN5O5/c1-20-24(4-3-5-26(20)23-6-7-28-29(10-23)38-19-37-28)17-44-31-11-30(43-16-22-8-21(12-35)13-36-14-22)25(9-27(31)34)15-39-33(2,18-40)32(41)42/h3-11,13-14,19,39-40H,15-18H2,1-2H3,(H,37,38)(H,41,42)/t33-/m1/s1 |
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| InChIKey | CDYCOJVIVOJKGL-MGBGTMOVSA-N |
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| XLogP | 5.54 |
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| TPSA | 153.38 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 612.09 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)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-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 138687401) is (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)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-c1ccc2nc[nH]c2c1.
What is the InChIKey of (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is CDYCOJVIVOJKGL-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H30ClN5O5/c1-20-24(4-3-5-26(20)23-6-7-28-29(10-23)38-19-37-28)17-44-31-11-30(43-16-22-8-21(12-35)13-36-14-22)25(9-27(31)34)15-39-33(2,18-40)32(41)42/h3-11,13-14,19,39-40H,15-18H2,1-2H3,(H,37,38)(H,41,42)/t33-/m1/s1.
What are the key properties of (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
(2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 612.09 g/mol, XLogP of 5.54, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[3-(3H-benzimidazol-5-yl)-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138687401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).