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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Related Compounds

(2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid
CID 118592056
4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane
CID 159970899
dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
CID 87414459
methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate
CID 67042135
dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate
CID 159926439
(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid
CID 10580401
3-[2-methoxyethyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 46133920
N-butan-2-yl-4-morpholin-4-ylbenzamide
CID 47147969
5-[(4-fluorobenzoyl)amino]-2-methyl-6-morpholin-4-yl-6-oxohexanoic acid
CID 174790333
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129
5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid
CID 122614590

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).