2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid

C166H211N25O41S4 — CID 157149364

About 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid

2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid (PubChem CID 157149364) has the molecular formula C166H211N25O41S4 and a molecular weight of 3340.92 g/mol. Its IUPAC name is 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid
• PubChem CID: 157149364
• Molecular Formula: C166H211N25O41S4
• Molecular Weight: 3340.92 g/mol
• Exact Mass: 3338.41
• IUPAC Name: 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid
• SMILES: C#CC[C@H](NC(=O)CCC)C(=O)C[C@H](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc(C(OOC)[C@@H]6C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O.CCCC(=O)N[C@@H](Cc1cn(CCOC2OC(C(=O)O)C(O)[C@H](O)[C@@H]2O)nn1)C(=O)C[C@H](CSSCCOC(=O)NCC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc(C(OOC)[C@@H]6C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O.CCCC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.Cc1nc2ncc(CCc3ccc(C(=O)C[C@@H](C)C(=O)O)cc3)nc2c(=O)[nH]1.O=C=O
• InChI: InChI=1S/C68H93N9O20S2.C59H79N7O13S2.C20H20N4O4.C18H19N5O2.CO2/c1-7-13-51(80)70-46(28-39-34-77(73-72-39)22-23-94-60-55(83)53(81)54(82)57(96-60)59(86)87)48(78)27-38(58(84)85)35-99-98-25-24-95-64(89)69-32-50(79)68(91)62-67(18-21-76-19-12-17-66(9-3,61(67)76)63(68)88)44-29-42(49(92-5)30-47(44)74(62)4)56(97-93-6)43-26-37-31-65(90,8-2)36-75(33-37)20-16-41-40-14-10-11-15-45(40)71-52(41)43;1-8-15-43(60-47(68)16-9-2)45(67)28-36(50(69)70)33-81-80-26-25-78-55(73)63-62-54(72)59(75)52-58(21-24-66-22-14-20-57(11-4,51(58)66)53(59)71)41-29-39(46(76-6)30-44(41)64(52)5)49(79-77-7)40-27-35-31-56(74,10-3)34-65(32-35)23-19-38-37-17-12-13-18-42(37)61-48(38)40;1-11(20(27)28)9-16(25)14-6-3-13(4-7-14)5-8-15-10-21-18-17(24-15)19(26)23-12(2)22-18;1-2-3-14(24)12-7-4-11(5-8-12)6-9-13-10-20-16-15(21-13)17(25)23-18(19)22-16;2-1-3/h10-12,14-15,17,29-30,34,37-38,43,46,53-57,60-63,71,81-83,88,90-91H,7-9,13,16,18-28,31-33,35-36H2,1-6H3,(H,69,89)(H,70,80)(H,84,85)(H,86,87);1,12-14,17-18,20,29-30,35-36,40,43,49,51-53,61,71,74-75H,9-11,15-16,19,21-28,31-34H2,2-7H3,(H,60,68)(H,62,72)(H,63,73)(H,69,70);3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,27,28)(H,21,22,23,26);4-5,7-8,10H,2-3,6,9H2,1H3,(H3,19,20,22,23,25);/t37-,38+,43+,46-,53-,54?,55-,56?,57?,60?,61-,62+,63+,65-,66+,67+,68-;35-,36+,40+,43-,49?,51-,52+,53+,56-,57+,58+,59-;11-;;/m001../s1
• InChIKey: ALBQLXMZUJCPCU-OVKRYNIZSA-N
• XLogP: 11.43
• TPSA: 939.37 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 57
• Rotatable Bonds: 65
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3340.92
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	57

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid?

The IUPAC name of 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid (CID 157149364) is 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid.

What is the SMILES notation for 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid?

The canonical SMILES for 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid is C#CC[C@H](NC(=O)CCC)C(=O)C[C@H](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc(C(OOC)[C@@H]6C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O.CCCC(=O)N[C@@H](Cc1cn(CCOC2OC(C(=O)O)C(O)[C@H](O)[C@@H]2O)nn1)C(=O)C[C@H](CSSCCOC(=O)NCC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc(C(OOC)[C@@H]6C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(=O)O.CCCC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.Cc1nc2ncc(CCc3ccc(C(=O)C[C@@H](C)C(=O)O)cc3)nc2c(=O)[nH]1.O=C=O.

What is the InChIKey of 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid?

The InChIKey is ALBQLXMZUJCPCU-OVKRYNIZSA-N. The full InChI is InChI=1S/C68H93N9O20S2.C59H79N7O13S2.C20H20N4O4.C18H19N5O2.CO2/c1-7-13-51(80)70-46(28-39-34-77(73-72-39)22-23-94-60-55(83)53(81)54(82)57(96-60)59(86)87)48(78)27-38(58(84)85)35-99-98-25-24-95-64(89)69-32-50(79)68(91)62-67(18-21-76-19-12-17-66(9-3,61(67)76)63(68)88)44-29-42(49(92-5)30-47(44)74(62)4)56(97-93-6)43-26-37-31-65(90,8-2)36-75(33-37)20-16-41-40-14-10-11-15-45(40)71-52(41)43;1-8-15-43(60-47(68)16-9-2)45(67)28-36(50(69)70)33-81-80-26-25-78-55(73)63-62-54(72)59(75)52-58(21-24-66-22-14-20-57(11-4,51(58)66)53(59)71)41-29-39(46(76-6)30-44(41)64(52)5)49(79-77-7)40-27-35-31-56(74,10-3)34-65(32-35)23-19-38-37-17-12-13-18-42(37)61-48(38)40;1-11(20(27)28)9-16(25)14-6-3-13(4-7-14)5-8-15-10-21-18-17(24-15)19(26)23-12(2)22-18;1-2-3-14(24)12-7-4-11(5-8-12)6-9-13-10-20-16-15(21-13)17(25)23-18(19)22-16;2-1-3/h10-12,14-15,17,29-30,34,37-38,43,46,53-57,60-63,71,81-83,88,90-91H,7-9,13,16,18-28,31-33,35-36H2,1-6H3,(H,69,89)(H,70,80)(H,84,85)(H,86,87);1,12-14,17-18,20,29-30,35-36,40,43,49,51-53,61,71,74-75H,9-11,15-16,19,21-28,31-34H2,2-7H3,(H,60,68)(H,62,72)(H,63,73)(H,69,70);3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,27,28)(H,21,22,23,26);4-5,7-8,10H,2-3,6,9H2,1H3,(H3,19,20,22,23,25);/t37-,38+,43+,46-,53-,54?,55-,56?,57?,60?,61-,62+,63+,65-,66+,67+,68-;35-,36+,40+,43-,49?,51-,52+,53+,56-,57+,58+,59-;11-;;/m001../s1.

What are the key properties of 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid?

2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid has a molecular weight of 3340.92 g/mol, XLogP of 11.43, 65 rotatable bonds, 23 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[2-(4-butanoylphenyl)ethyl]-3H-pteridin-4-one;(4S,5S)-6-[2-[4-[(2S,5S)-2-(butanoylamino)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexyl]triazol-1-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,5S)-5-(butanoylamino)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-methylperoxymethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide;(2R)-2-methyl-4-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 157149364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).