2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid

C28H36N6O11 — CID 139372465

IUPAC2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid
SMILESCOCCN(CCOC)c1nc(C(=O)NCC(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C28H36N6O11/c1-43-11-7-33(8-12-44-2)24-22(17-3-5-18(6-4-17)26(39)30-19(28(41)42)15-20(35)36)31-25(34-9-13-45-14-10-34)23(32-24)27(40)29-16-21(37)38/h3-6,19H,7-16H2,1-2H3,(H,29,40)(H,30,39)(H,35,36)(H,37,38)(H,41,42)
InChIKeyUEQNQDJESGFZOK-UHFFFAOYSA-N
MW632.63 g/mol
LogP-0.45
Rot. Bonds17

About 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid

2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 139372465) has the molecular formula C28H36N6O11 and a molecular weight of 632.63 g/mol. Its IUPAC name is 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid
PubChem CID139372465
Molecular FormulaC28H36N6O11
Molecular Weight632.63 g/mol
Exact Mass632.24
IUPAC Name2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid
SMILESCOCCN(CCOC)c1nc(C(=O)NCC(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C28H36N6O11/c1-43-11-7-33(8-12-44-2)24-22(17-3-5-18(6-4-17)26(39)30-19(28(41)42)15-20(35)36)31-25(34-9-13-45-14-10-34)23(32-24)27(40)29-16-21(37)38/h3-6,19H,7-16H2,1-2H3,(H,29,40)(H,30,39)(H,35,36)(H,37,38)(H,41,42)
InChIKeyUEQNQDJESGFZOK-UHFFFAOYSA-N
XLogP-0.45
TPSA230.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid (CID 139372465) is 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid is COCCN(CCOC)c1nc(C(=O)NCC(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid?
The InChIKey is UEQNQDJESGFZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O11/c1-43-11-7-33(8-12-44-2)24-22(17-3-5-18(6-4-17)26(39)30-19(28(41)42)15-20(35)36)31-25(34-9-13-45-14-10-34)23(32-24)27(40)29-16-21(37)38/h3-6,19H,7-16H2,1-2H3,(H,29,40)(H,30,39)(H,35,36)(H,37,38)(H,41,42).
What are the key properties of 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid?
2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 632.63 g/mol, XLogP of -0.45, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 139372465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).