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-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

C88H92N18O20 — CID 161248810

IUPAC4-(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-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
SMILESC.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2-c2ccc(N)cc2)cc1.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2N)cc1.CC(=O)c1nc(N)c(-c2ccc(C(=O)O)cc2)nc1N.CC[C@@H](NC(=O)c1nc(N(CCCO)CCOC)c(-c2ccc(C(=O)N[C@H](C)C(=O)O)cc2)nc1N1CCOCC1)C(=O)O.O=C=O
InChIInChI=1S/C29H40N6O9.C25H20N4O3.C19H16N4O3.C13H12N4O3.CO2.CH4/c1-4-21(29(41)42)31-27(38)23-25(35-12-16-44-17-13-35)32-22(24(33-23)34(10-5-14-36)11-15-43-3)19-6-8-20(9-7-19)26(37)30-18(2)28(39)40;1-14(30)15-2-4-16(5-3-15)22-21(17-10-12-20(26)13-11-17)28-23(24(27)29-22)18-6-8-19(9-7-18)25(31)32;1-10(24)11-2-4-12(5-3-11)15-17(20)23-16(18(21)22-15)13-6-8-14(9-7-13)19(25)26;1-6(18)9-11(14)17-10(12(15)16-9)7-2-4-8(5-3-7)13(19)20;2-1-3;/h6-9,18,21,36H,4-5,10-17H2,1-3H3,(H,30,37)(H,31,38)(H,39,40)(H,41,42);2-13H,26H2,1H3,(H2,27,29)(H,31,32);2-9H,1H3,(H2,20,23)(H2,21,22)(H,25,26);2-5H,1H3,(H2,14,17)(H2,15,16)(H,19,20);;1H4/t18-,21-;;;;;/m1...../s1
InChIKeyVAZNBASAWBRCPV-ZUBOBSLQSA-N
MW1721.81 g/mol
LogP9.29
Rot. Bonds28

About 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-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

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-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 (PubChem CID 161248810) has the molecular formula C88H92N18O20 and a molecular weight of 1721.81 g/mol. Its IUPAC name is 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-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.

Molecular Properties

Compound Name4-(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-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
PubChem CID161248810
Molecular FormulaC88H92N18O20
Molecular Weight1721.81 g/mol
Exact Mass1720.67
IUPAC Name4-(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-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
SMILESC.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2-c2ccc(N)cc2)cc1.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2N)cc1.CC(=O)c1nc(N)c(-c2ccc(C(=O)O)cc2)nc1N.CC[C@@H](NC(=O)c1nc(N(CCCO)CCOC)c(-c2ccc(C(=O)N[C@H](C)C(=O)O)cc2)nc1N1CCOCC1)C(=O)O.O=C=O
InChIInChI=1S/C29H40N6O9.C25H20N4O3.C19H16N4O3.C13H12N4O3.CO2.CH4/c1-4-21(29(41)42)31-27(38)23-25(35-12-16-44-17-13-35)32-22(24(33-23)34(10-5-14-36)11-15-43-3)19-6-8-20(9-7-19)26(37)30-18(2)28(39)40;1-14(30)15-2-4-16(5-3-15)22-21(17-10-12-20(26)13-11-17)28-23(24(27)29-22)18-6-8-19(9-7-18)25(31)32;1-10(24)11-2-4-12(5-3-11)15-17(20)23-16(18(21)22-15)13-6-8-14(9-7-13)19(25)26;1-6(18)9-11(14)17-10(12(15)16-9)7-2-4-8(5-3-7)13(19)20;2-1-3;/h6-9,18,21,36H,4-5,10-17H2,1-3H3,(H,30,37)(H,31,38)(H,39,40)(H,41,42);2-13H,26H2,1H3,(H2,27,29)(H,31,32);2-9H,1H3,(H2,20,23)(H2,21,22)(H,25,26);2-5H,1H3,(H2,14,17)(H2,15,16)(H,19,20);;1H4/t18-,21-;;;;;/m1...../s1
InChIKeyVAZNBASAWBRCPV-ZUBOBSLQSA-N
XLogP9.29
TPSA634.46 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001721.81
LogP ≤ 59.29
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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-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 with MolForge

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Related Compounds

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
22-[3-[[8-[(11,12-Dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
CID 21306212
(2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
CID 59481159
dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate
CID 68507104
Dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate
CID 68507106
2-[[6-[Bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
CID 68507244
4-[3-[Bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
CID 70849817
2-[[6-[Bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid
CID 91561593
4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
CID 118591971
(2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
CID 121241360
Benzyl 4-[2-[[3-[[2-[[4-[2-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]ethyl]phenyl]carbamoyl]-6-piperidin-1-yl-3-pyridinyl]carbamoyl]phenyl]methyl-pentan-3-ylamino]ethyl-methylamino]-4-oxobutanoate
CID 140312364
4-[2-[4-[[3-[[3-[[2-[[4-[2-[2-[2-(2-Carboxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-methylamino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-piperidin-1-ylpyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 140312427

Frequently Asked Questions

What is the IUPAC name of 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-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?
The IUPAC name of 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-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 161248810) is 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-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.
What is the SMILES notation for 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-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?
The canonical SMILES for 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-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 is C.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2-c2ccc(N)cc2)cc1.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2N)cc1.CC(=O)c1nc(N)c(-c2ccc(C(=O)O)cc2)nc1N.CC[C@@H](NC(=O)c1nc(N(CCCO)CCOC)c(-c2ccc(C(=O)N[C@H](C)C(=O)O)cc2)nc1N1CCOCC1)C(=O)O.O=C=O.
What is the InChIKey of 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-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?
The InChIKey is VAZNBASAWBRCPV-ZUBOBSLQSA-N. The full InChI is InChI=1S/C29H40N6O9.C25H20N4O3.C19H16N4O3.C13H12N4O3.CO2.CH4/c1-4-21(29(41)42)31-27(38)23-25(35-12-16-44-17-13-35)32-22(24(33-23)34(10-5-14-36)11-15-43-3)19-6-8-20(9-7-19)26(37)30-18(2)28(39)40;1-14(30)15-2-4-16(5-3-15)22-21(17-10-12-20(26)13-11-17)28-23(24(27)29-22)18-6-8-19(9-7-18)25(31)32;1-10(24)11-2-4-12(5-3-11)15-17(20)23-16(18(21)22-15)13-6-8-14(9-7-13)19(25)26;1-6(18)9-11(14)17-10(12(15)16-9)7-2-4-8(5-3-7)13(19)20;2-1-3;/h6-9,18,21,36H,4-5,10-17H2,1-3H3,(H,30,37)(H,31,38)(H,39,40)(H,41,42);2-13H,26H2,1H3,(H2,27,29)(H,31,32);2-9H,1H3,(H2,20,23)(H2,21,22)(H,25,26);2-5H,1H3,(H2,14,17)(H2,15,16)(H,19,20);;1H4/t18-,21-;;;;;/m1...../s1.
What are the key properties of 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-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?
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-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 has a molecular weight of 1721.81 g/mol, XLogP of 9.29, 28 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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-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 is sourced from PubChem (CID 161248810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).