(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane

C218H303N37O39S4Si6 — CID 158212787

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane (PubChem CID 158212787) has the molecular formula C218H303N37O39S4Si6 and a molecular weight of 4362.83 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane
• PubChem CID: 158212787
• Molecular Formula: C218H303N37O39S4Si6
• Molecular Weight: 4362.83 g/mol
• Exact Mass: 4359.04
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane
• 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)NCCC[Si](C)(C)O[Si](C)(C)CSc5ncc(CCn6cc(COCC(COCc7cn(Cc8cnc(SC[Si](C)(C)O[Si](C)(C)CCCNC(=O)[C@@]9(O)[C@H](O)[C@]%10(CC)C=CCN%11CC[C@@]%12(c%13cc([C@@]%14(C(=O)OC)C[C@@H]%15CN(CCc%16c%14[nH]c%14ccccc%16%14)C[C@](O)(CC)C%15)c(OC)cc%13N(C)[C@@H]9%12)[C@@H]%11%10)nc8)nn7)(COCc7cn(Cc8cnc(SC[Si](C)(C)O[Si](C)(C)CCCNC(=O)[C@@]9(O)[C@H](O)[C@]%10(CC)C=CCN%11CC[C@@]%12(c%13cc([C@@]%14(C(=O)OC)C[C@@H]%15CN(CCc%16c%14[nH]c%14ccccc%16%14)C[C@](O)(CC)C%15)c(OC)cc%13N(C)[C@@H]9%12)[C@@H]%11%10)nc8)nn7)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c7ccc(NCc8cnc9nc(N)[nH]c(=O)c9n8)cc7)C(=O)O)nn6)cn5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.S
• InChI: InChI=1S/C218H301N37O39S3Si6.H2S/c1-28-204(271)105-141-108-213(196(268)280-13,177-157(61-77-247(120-141)131-204)154-48-34-37-51-166(154)232-177)163-99-160-170(102-173(163)277-10)244(7)187-210(160)68-81-250-74-41-65-207(31-4,184(210)250)190(262)216(187,274)193(265)220-71-44-96-298(16,17)292-301(22,23)137-295-200-225-112-140(113-226-200)60-80-253-125-149(238-241-253)128-289-134-203(111-153(257)64-85-284-87-89-286-91-93-288-95-94-287-92-90-285-88-86-283-84-40-47-152(256)58-59-169(183(260)261)235-181(258)146-54-56-147(57-55-146)223-118-148-119-224-180-176(231-148)182(259)237-199(219)236-180,135-290-129-150-126-254(242-239-150)123-144-114-227-201(228-115-144)296-138-302(24,25)293-299(18,19)97-45-72-221-194(266)217(275)188-211(69-82-251-75-42-66-208(32-5,185(211)251)191(217)263)161-100-164(174(278-11)103-171(161)245(188)8)214(197(269)281-14)109-142-106-205(272,29-2)132-248(121-142)78-62-158-155-49-35-38-52-167(155)233-178(158)214)136-291-130-151-127-255(243-240-151)124-145-116-229-202(230-117-145)297-139-303(26,27)294-300(20,21)98-46-73-222-195(267)218(276)189-212(70-83-252-76-43-67-209(33-6,186(212)252)192(218)264)162-101-165(175(279-12)104-172(162)246(189)9)215(198(270)282-15)110-143-107-206(273,30-3)133-249(122-143)79-63-159-156-50-36-39-53-168(156)234-179(159)215;/h34-39,41-43,48-57,65-67,99-104,112-117,119,125-127,141-143,169,184-192,223,232-234,262-264,271-276H,28-33,40,44-47,58-64,68-98,105-111,118,120-124,128-139H2,1-27H3,(H,220,265)(H,221,266)(H,222,267)(H,235,258)(H,260,261)(H3,219,224,236,237,259);1H2/t141-,142-,143-,169+,184+,185+,186+,187-,188-,189-,190-,191-,192-,204+,205+,206+,207-,208-,209-,210-,211-,212-,213+,214+,215+,216+,217+,218+;/m1./s1
• InChIKey: GCGWICSOOWCOFE-AQZQDFETSA-N
• XLogP: 19.38
• TPSA: 942.84 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 70
• Rotatable Bonds: 97
• Heavy Atoms: 304
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4362.83
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	70

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane (CID 158212787) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane 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)NCCC[Si](C)(C)O[Si](C)(C)CSc5ncc(CCn6cc(COCC(COCc7cn(Cc8cnc(SC[Si](C)(C)O[Si](C)(C)CCCNC(=O)[C@@]9(O)[C@H](O)[C@]%10(CC)C=CCN%11CC[C@@]%12(c%13cc([C@@]%14(C(=O)OC)C[C@@H]%15CN(CCc%16c%14[nH]c%14ccccc%16%14)C[C@](O)(CC)C%15)c(OC)cc%13N(C)[C@@H]9%12)[C@@H]%11%10)nc8)nn7)(COCc7cn(Cc8cnc(SC[Si](C)(C)O[Si](C)(C)CCCNC(=O)[C@@]9(O)[C@H](O)[C@]%10(CC)C=CCN%11CC[C@@]%12(c%13cc([C@@]%14(C(=O)OC)C[C@@H]%15CN(CCc%16c%14[nH]c%14ccccc%16%14)C[C@](O)(CC)C%15)c(OC)cc%13N(C)[C@@H]9%12)[C@@H]%11%10)nc8)nn7)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c7ccc(NCc8cnc9nc(N)[nH]c(=O)c9n8)cc7)C(=O)O)nn6)cn5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.S.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane?

The InChIKey is GCGWICSOOWCOFE-AQZQDFETSA-N. The full InChI is InChI=1S/C218H301N37O39S3Si6.H2S/c1-28-204(271)105-141-108-213(196(268)280-13,177-157(61-77-247(120-141)131-204)154-48-34-37-51-166(154)232-177)163-99-160-170(102-173(163)277-10)244(7)187-210(160)68-81-250-74-41-65-207(31-4,184(210)250)190(262)216(187,274)193(265)220-71-44-96-298(16,17)292-301(22,23)137-295-200-225-112-140(113-226-200)60-80-253-125-149(238-241-253)128-289-134-203(111-153(257)64-85-284-87-89-286-91-93-288-95-94-287-92-90-285-88-86-283-84-40-47-152(256)58-59-169(183(260)261)235-181(258)146-54-56-147(57-55-146)223-118-148-119-224-180-176(231-148)182(259)237-199(219)236-180,135-290-129-150-126-254(242-239-150)123-144-114-227-201(228-115-144)296-138-302(24,25)293-299(18,19)97-45-72-221-194(266)217(275)188-211(69-82-251-75-42-66-208(32-5,185(211)251)191(217)263)161-100-164(174(278-11)103-171(161)245(188)8)214(197(269)281-14)109-142-106-205(272,29-2)132-248(121-142)78-62-158-155-49-35-38-52-167(155)233-178(158)214)136-291-130-151-127-255(243-240-151)124-145-116-229-202(230-117-145)297-139-303(26,27)294-300(20,21)98-46-73-222-195(267)218(276)189-212(70-83-252-76-43-67-209(33-6,186(212)252)192(218)264)162-101-165(175(279-12)104-172(162)246(189)9)215(198(270)282-15)110-143-107-206(273,30-3)133-249(122-143)79-63-159-156-50-36-39-53-168(156)234-179(159)215;/h34-39,41-43,48-57,65-67,99-104,112-117,119,125-127,141-143,169,184-192,223,232-234,262-264,271-276H,28-33,40,44-47,58-64,68-98,105-111,118,120-124,128-139H2,1-27H3,(H,220,265)(H,221,266)(H,222,267)(H,235,258)(H,260,261)(H3,219,224,236,237,259);1H2/t141-,142-,143-,169+,184+,185+,186+,187-,188-,189-,190-,191-,192-,204+,205+,206+,207-,208-,209-,210-,211-,212-,213+,214+,215+,216+,217+,218+;/m1./s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane has a molecular weight of 4362.83 g/mol, XLogP of 19.38, 97 rotatable bonds, 20 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-[2-[2-[2-[2-[5-[[1-[2-[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]ethyl]triazol-4-yl]methoxymethyl]-6-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxy]-5-[[1-[[2-[[[3-[[(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-tetraene-10-carbonyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]methylsulfanyl]pyrimidin-5-yl]methyl]triazol-4-yl]methoxymethyl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoic acid;sulfane is sourced from PubChem (CID 158212787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).