2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid

C33H39N5O10 — CID 91561593

IUPAC2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H39N5O10/c1-45-16-12-37(13-17-46-2)29-27(23-8-10-24(11-9-23)33(44)48-21-22-6-4-3-5-7-22)35-30(38-14-18-47-19-15-38)28(36-29)31(41)34-25(32(42)43)20-26(39)40/h3-11,25H,12-21H2,1-2H3,(H,34,41)(H,39,40)(H,42,43)
InChIKeyGBHGZLKTLJWQSA-UHFFFAOYSA-N
MW665.70 g/mol
LogP2.09
Rot. Bonds17

About 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid

2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid (PubChem CID 91561593) has the molecular formula C33H39N5O10 and a molecular weight of 665.70 g/mol. Its IUPAC name is 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid
PubChem CID91561593
Molecular FormulaC33H39N5O10
Molecular Weight665.70 g/mol
Exact Mass665.27
IUPAC Name2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H39N5O10/c1-45-16-12-37(13-17-46-2)29-27(23-8-10-24(11-9-23)33(44)48-21-22-6-4-3-5-7-22)35-30(38-14-18-47-19-15-38)28(36-29)31(41)34-25(32(42)43)20-26(39)40/h3-11,25H,12-21H2,1-2H3,(H,34,41)(H,39,40)(H,42,43)
InChIKeyGBHGZLKTLJWQSA-UHFFFAOYSA-N
XLogP2.09
TPSA189.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[2-[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-piperidin-1-ylpyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 140312428
4-[2-[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-morpholin-4-ylpyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 140312439
4-[2-[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 140312813
3-[[2-[2-[(6-Methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10218697
4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid
CID 23585732
Dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
CID 24852695
dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
CID 57815067
Benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis(3-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate
CID 58462512
methyl 4-[[4-[(2S)-4-[6-amino-3-chloro-5-(2-hydroxyethylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzoate
CID 58830199
4-[4-[3,6-Bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]phenyl]benzoic acid
CID 59481151
4-[(E)-2-[3,6-bis[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)pyrazin-2-yl]ethenyl]benzoic acid
CID 59481152
(2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
CID 59481159

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid (CID 91561593) is 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid is COCCN(CCOC)c1nc(C(=O)NC(CC(=O)O)C(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid?
The InChIKey is GBHGZLKTLJWQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O10/c1-45-16-12-37(13-17-46-2)29-27(23-8-10-24(11-9-23)33(44)48-21-22-6-4-3-5-7-22)35-30(38-14-18-47-19-15-38)28(36-29)31(41)34-25(32(42)43)20-26(39)40/h3-11,25H,12-21H2,1-2H3,(H,34,41)(H,39,40)(H,42,43).
What are the key properties of 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid?
2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid has a molecular weight of 665.70 g/mol, XLogP of 2.09, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 91561593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).