(2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid

C30H38N6O13 — CID 118592056

IUPAC(2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid
SMILESCOCCN(CCOC)c1nc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C30H38N6O13/c1-47-11-7-35(8-12-48-2)25-23(17-3-5-18(6-4-17)27(41)31-19(29(43)44)15-21(37)38)33-26(36-9-13-49-14-10-36)24(34-25)28(42)32-20(30(45)46)16-22(39)40/h3-6,19-20H,7-16H2,1-2H3,(H,31,41)(H,32,42)(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t19-,20-/m1/s1
InChIKeyPJUFOQWPHUSYFB-WOJBJXKFSA-N
MW690.66 g/mol
LogP-0.61
Rot. Bonds19

About (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid

(2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 118592056) has the molecular formula C30H38N6O13 and a molecular weight of 690.66 g/mol. Its IUPAC name is (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid
PubChem CID118592056
Molecular FormulaC30H38N6O13
Molecular Weight690.66 g/mol
Exact Mass690.25
IUPAC Name(2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid
SMILESCOCCN(CCOC)c1nc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C30H38N6O13/c1-47-11-7-35(8-12-48-2)25-23(17-3-5-18(6-4-17)27(41)31-19(29(43)44)15-21(37)38)33-26(36-9-13-49-14-10-36)24(34-25)28(42)32-20(30(45)46)16-22(39)40/h3-6,19-20H,7-16H2,1-2H3,(H,31,41)(H,32,42)(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t19-,20-/m1/s1
InChIKeyPJUFOQWPHUSYFB-WOJBJXKFSA-N
XLogP-0.61
TPSA267.35 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.66
LogP ≤ 5-0.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid?
The IUPAC name of (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) is (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid is COCCN(CCOC)c1nc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid?
The InChIKey is PJUFOQWPHUSYFB-WOJBJXKFSA-N. The full InChI is InChI=1S/C30H38N6O13/c1-47-11-7-35(8-12-48-2)25-23(17-3-5-18(6-4-17)27(41)31-19(29(43)44)15-21(37)38)33-26(36-9-13-49-14-10-36)24(34-25)28(42)32-20(30(45)46)16-22(39)40/h3-6,19-20H,7-16H2,1-2H3,(H,31,41)(H,32,42)(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t19-,20-/m1/s1.
What are the key properties of (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid?
(2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 690.66 g/mol, XLogP of -0.61, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 118592056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).