2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid

C26H33N5O10 — CID 68507244

IUPAC2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=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)
InChIKeyYGMAQYSTNSVODH-UHFFFAOYSA-N
MW575.58 g/mol
LogP0.44
Rot. Bonds15

About 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid

2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid (PubChem CID 68507244) has the molecular formula C26H33N5O10 and a molecular weight of 575.58 g/mol. Its IUPAC name is 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
PubChem CID68507244
Molecular FormulaC26H33N5O10
Molecular Weight575.58 g/mol
Exact Mass575.22
IUPAC Name2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=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)
InChIKeyYGMAQYSTNSVODH-UHFFFAOYSA-N
XLogP0.44
TPSA200.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid (CID 68507244) is 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid is COCCN(CCOC)c1nc(C(=O)NC(CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
The InChIKey is YGMAQYSTNSVODH-UHFFFAOYSA-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).
What are the key properties of 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
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 2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 68507244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).