6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

C181H263N19O61S4 — CID 157343547

About 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (PubChem CID 157343547) has the molecular formula C181H263N19O61S4 and a molecular weight of 3809.43 g/mol. Its IUPAC name is 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

Molecular Properties

• Compound Name: 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• PubChem CID: 157343547
• Molecular Formula: C181H263N19O61S4
• Molecular Weight: 3809.43 g/mol
• Exact Mass: 3806.69
• IUPAC Name: 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSC[C@H](NC(=O)C(CNC(=O)CCSSCCOC(=O)OCCO[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CNC(=O)CCCCC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.O=C=O
• InChI: InChI=1S/C159H239N13O56S4.C21H24N6O3.CO2/c1-17-154(215)72-94-73-157(151(212)222-16,140-100(46-52-170(79-94)84-154)99-29-22-23-30-103(99)165-140)102-69-101-108(70-122(102)219-13)169(11)149-156(101)49-53-171-50-26-48-155(18-2,148(156)171)150(211)158(149,216)124(186)78-164-152(213)224-56-59-231-232-83-106(146(208)209)168-144(206)97(67-112(179)105(39-43-127(189)163-77-115(182)135(199)138(202)118(185)82-175)167-143(205)96(36-45-130(193)194)66-111(178)104(38-42-126(188)162-76-114(181)134(198)137(201)117(184)81-174)166-142(204)95(35-44-129(191)192)65-109(176)86(4)32-41-125(187)161-75-113(180)133(197)136(200)116(183)80-173)74-160-128(190)47-58-229-230-60-57-226-153(214)225-55-54-223-119-40-34-93(64-123(119)220-14)63-89(7)121-71-110(177)88(6)62-91(9)132(196)139(221-15)131(195)90(8)61-85(3)27-20-19-21-28-87(5)120(218-12)68-98-37-33-92(10)159(217,228-98)141(203)145(207)172-51-25-24-31-107(172)147(210)227-121;1-23-17(29)5-3-2-4-16(28)14-9-6-13(7-10-14)8-11-15-12-24-19-18(25-15)20(30)27-21(22)26-19;2-1-3/h19-23,26-30,48,62,69-70,85-86,88-90,92-98,104-107,113-121,123,132-139,148-150,165,173-175,180-185,196-202,211,215-217H,17-18,24-25,31-47,49-61,63-68,71-84H2,1-16H3,(H,160,190)(H,161,187)(H,162,188)(H,163,189)(H,164,213)(H,166,204)(H,167,205)(H,168,206)(H,191,192)(H,193,194)(H,208,209);6-7,9-10,12H,2-5,8,11H2,1H3,(H,23,29)(H3,22,24,26,27,30);/b21-19-,27-20-,87-28-,91-62-;;/t85-,86+,88-,89-,90-,92-,93+,94-,95?,96-,97?,98+,104+,105+,106+,107+,113+,114+,115+,116-,117-,118-,119-,120+,121+,123-,132-,133-,134-,135-,136-,137-,138-,139+,148+,149-,150-,154+,155-,156-,157+,158+,159-;;/m1../s1
• InChIKey: BGRKXGSXJACWGO-MBJOUJEGSA-N
• XLogP: 1.80
• TPSA: 1245.21 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 69
• Rotatable Bonds: 91
• Heavy Atoms: 265
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3809.43
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	69

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The IUPAC name of 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (CID 157343547) is 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

What is the SMILES notation for 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The canonical SMILES for 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSC[C@H](NC(=O)C(CNC(=O)CCSSCCOC(=O)OCCO[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CNC(=O)CCCCC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.O=C=O.

What is the InChIKey of 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The InChIKey is BGRKXGSXJACWGO-MBJOUJEGSA-N. The full InChI is InChI=1S/C159H239N13O56S4.C21H24N6O3.CO2/c1-17-154(215)72-94-73-157(151(212)222-16,140-100(46-52-170(79-94)84-154)99-29-22-23-30-103(99)165-140)102-69-101-108(70-122(102)219-13)169(11)149-156(101)49-53-171-50-26-48-155(18-2,148(156)171)150(211)158(149,216)124(186)78-164-152(213)224-56-59-231-232-83-106(146(208)209)168-144(206)97(67-112(179)105(39-43-127(189)163-77-115(182)135(199)138(202)118(185)82-175)167-143(205)96(36-45-130(193)194)66-111(178)104(38-42-126(188)162-76-114(181)134(198)137(201)117(184)81-174)166-142(204)95(35-44-129(191)192)65-109(176)86(4)32-41-125(187)161-75-113(180)133(197)136(200)116(183)80-173)74-160-128(190)47-58-229-230-60-57-226-153(214)225-55-54-223-119-40-34-93(64-123(119)220-14)63-89(7)121-71-110(177)88(6)62-91(9)132(196)139(221-15)131(195)90(8)61-85(3)27-20-19-21-28-87(5)120(218-12)68-98-37-33-92(10)159(217,228-98)141(203)145(207)172-51-25-24-31-107(172)147(210)227-121;1-23-17(29)5-3-2-4-16(28)14-9-6-13(7-10-14)8-11-15-12-24-19-18(25-15)20(30)27-21(22)26-19;2-1-3/h19-23,26-30,48,62,69-70,85-86,88-90,92-98,104-107,113-121,123,132-139,148-150,165,173-175,180-185,196-202,211,215-217H,17-18,24-25,31-47,49-61,63-68,71-84H2,1-16H3,(H,160,190)(H,161,187)(H,162,188)(H,163,189)(H,164,213)(H,166,204)(H,167,205)(H,168,206)(H,191,192)(H,193,194)(H,208,209);6-7,9-10,12H,2-5,8,11H2,1H3,(H,23,29)(H3,22,24,26,27,30);/b21-19-,27-20-,87-28-,91-62-;;/t85-,86+,88-,89-,90-,92-,93+,94-,95?,96-,97?,98+,104+,105+,106+,107+,113+,114+,115+,116-,117-,118-,119-,120+,121+,123-,132-,133-,134-,135-,136-,137-,138-,139+,148+,149-,150-,154+,155-,156-,157+,158+,159-;;/m1../s1.

What are the key properties of 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid has a molecular weight of 3809.43 g/mol, XLogP of 1.80, 91 rotatable bonds, 35 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-N-methyl-6-oxohexanamide;carbon dioxide;(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S,7S)-8-[[(1R)-1-carboxy-2-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-7-[[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]methyl]-1,5,8-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-methyl-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is sourced from PubChem (CID 157343547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).