About (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
(2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid (PubChem CID 59481159) has the molecular formula C26H33N5O10
and a molecular weight of 575.58 g/mol. Its IUPAC name is (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid.
Molecular Properties
| Compound Name | (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid |
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| PubChem CID | 59481159 |
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| Molecular Formula | C26H33N5O10 |
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| Molecular Weight | 575.58 g/mol |
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| Exact Mass | 575.22 |
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| IUPAC Name | (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid |
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| SMILES | COCCN(CCOC)c1nc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)O)cc1 |
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| InChI | InChI=1S/C26H33N5O10/c1-39-11-7-30(8-12-40-2)22-20(16-3-5-17(6-4-16)25(35)36)28-23(31-9-13-41-14-10-31)21(29-22)24(34)27-18(26(37)38)15-19(32)33/h3-6,18H,7-15H2,1-2H3,(H,27,34)(H,32,33)(H,35,36)(H,37,38)/t18-/m1/s1 |
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| InChIKey | YGMAQYSTNSVODH-GOSISDBHSA-N |
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| XLogP | 0.44 |
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| TPSA | 200.95 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.58 |
| LogP ≤ 5 | 0.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid (CID 59481159) is (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid is COCCN(CCOC)c1nc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
The InChIKey is YGMAQYSTNSVODH-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33N5O10/c1-39-11-7-30(8-12-40-2)22-20(16-3-5-17(6-4-16)25(35)36)28-23(31-9-13-41-14-10-31)21(29-22)24(34)27-18(26(37)38)15-19(32)33/h3-6,18H,7-15H2,1-2H3,(H,27,34)(H,32,33)(H,35,36)(H,37,38)/t18-/m1/s1.
What are the key properties of (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
(2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid has a molecular weight of 575.58 g/mol, XLogP of 0.44, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 59481159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).