Question 1

What is the IUPAC name of 3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane?

Accepted Answer

The IUPAC name of 3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane (CID 163721124) is 3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane.

Question 2

What is the SMILES notation for 3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane?

Accepted Answer

The canonical SMILES for 3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c(C)c4c3c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCC(C)COCCC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)NCC(=O)CCOCC(=O)N[C@H]5CCc6c(C)c(F)cc7nc8c(c5c67)Cn5c-8cc6c(c5=O)COC(=O)[C@]6(O)CC)cc3)C(C)C)C(C)C)cc2)CC4)[C@@]1(O)CC.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c(C)c4c3c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCC(COCCC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)NCC(=O)CCOCC(=O)N[C@H]5CCc6c(C)c(F)cc7nc8c(c5c67)Cn5c-8cc6c(c5=O)COC(=O)[C@]6(O)CC)cc3)C(C)C)NC(=O)CCOCCOCCNC(=O)COC3C#CCCCCC3)C(C)C)cc2)CC4)[C@@]1(O)CC.CNC(=O)CCOCCOCCNC(=O)COC1CCCCCc2c1nnn2CCOCCOCCOCCN.S.S.S.S.

Question 3

What is the InChIKey of 3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane?

Accepted Answer

The InChIKey is KRRNLOOMZOQTRZ-JDNRCFEKSA-N. The full InChI is InChI=1S/C138H173F2N19O38.C122H149F2N17O33.C26H48N6O8.4H2S/c1-10-137(185)79(9)193-70-96-98(137)58-107-124-94(64-158(107)130(96)178)120-102(34-32-92-77(7)100(139)60-105(154-124)118(92)120)151-114(168)72-191-48-40-89(161)62-147-136(184)197-67-81-25-30-86(31-26-81)150-127(175)83(20-18-45-145-134(142)182)57-110(164)123(76(5)6)157-129(177)104(36-38-117(172)173)153-112(166)43-51-190-69-87(148-111(165)42-50-187-53-54-188-52-46-143-113(167)74-194-91-21-15-13-12-14-16-22-91)68-189-47-39-88(160)55-84(27-37-116(170)171)128(176)156-122(75(3)4)109(163)56-82(19-17-44-144-133(141)181)126(174)149-85-28-23-80(24-29-85)66-196-135(183)146-63-90(162)41-49-192-73-115(169)152-103-35-33-93-78(8)101(140)61-106-119(93)121(103)95-65-159-108(125(95)155-106)59-99-97(131(159)179)71-195-132(180)138(99,186)11-2;1-11-121(165)67(10)171-58-82-84(121)46-93-108-80(52-140(93)114(82)158)104-88(28-26-78-65(8)86(123)48-91(136-108)102(78)104)133-98(148)60-169-40-34-76(143)50-130-120(164)174-57-69-19-24-74(25-20-69)132-111(155)71(16-14-38-128-118(126)162)45-96(146)107(63(5)6)139-113(157)90(30-32-101(152)153)135-97(147)36-42-168-55-64(7)54-167-39-33-75(142)43-72(21-31-100(150)151)112(156)138-106(62(3)4)95(145)44-70(15-13-37-127-117(125)161)110(154)131-73-22-17-68(18-23-73)56-173-119(163)129-51-77(144)35-41-170-61-99(149)134-89-29-27-79-66(9)87(124)49-92-103(79)105(89)81-53-141-94(109(81)137-92)47-85-83(115(141)159)59-172-116(160)122(85,166)12-2;1-28-24(33)7-11-35-15-17-37-13-9-29-25(34)21-40-23-6-4-2-3-5-22-26(23)30-31-32(22)10-14-38-18-20-39-19-16-36-12-8-27;;;;/h23-26,28-31,58-61,75-76,82-84,87,91,102-104,122-123,185-186H,9-15,17-21,27,32-57,62-74H2,1-8H3,(H,143,167)(H,146,183)(H,147,184)(H,148,165)(H,149,174)(H,150,175)(H,151,168)(H,152,169)(H,153,166)(H,156,176)(H,157,177)(H,170,171)(H,172,173)(H3,141,144,181)(H3,142,145,182);17-20,22-25,46-49,62-64,70-72,88-90,106-107,165-166H,10-16,21,26-45,50-61H2,1-9H3,(H,129,163)(H,130,164)(H,131,154)(H,132,155)(H,133,148)(H,134,149)(H,135,147)(H,138,156)(H,139,157)(H,150,151)(H,152,153)(H3,125,127,161)(H3,126,128,162);23H,2-21,27H2,1H3,(H,28,33)(H,29,34);4*1H2/t82-,83-,84-,87?,91?,102+,103+,104+,122+,123+,137-,138+;64?,70-,71-,72-,88+,89+,90+,106+,107+,121-,122+;;;;;/m11...../s1.

Question 4

What are the key properties of 3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane?

Accepted Answer

3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane has a molecular weight of 5872.65 g/mol, XLogP of 16.96, 166 rotatable bonds, 39 hydrogen bond donors, and 87 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane is sourced from PubChem (CID 163721124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane
PubChem CID	163721124
Molecular Formula	C286H378F4N42O79S4
Molecular Weight	5872.65 g/mol
Exact Mass	5868.57
IUPAC Name	3-[2-[2-[[2-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]-N-methylpropanamide;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-[3-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]propanoylamino]propoxy]-6-oxooctanoic acid;(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-8-[3-[3-[[(2S)-1-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]-2-methylpropoxy]-6-oxooctanoic acid;sulfane
SMILES	C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c(C)c4c3c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCC(C)COCCC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)NCC(=O)CCOCC(=O)N[C@H]5CCc6c(C)c(F)cc7nc8c(c5c67)Cn5c-8cc6c(c5=O)COC(=O)[C@]6(O)CC)cc3)C(C)C)C(C)C)cc2)CC4)[C@@]1(O)CC.C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c(C)c4c3c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCC(COCCC(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)NCC(=O)CCOCC(=O)N[C@H]5CCc6c(C)c(F)cc7nc8c(c5c67)Cn5c-8cc6c(c5=O)COC(=O)[C@]6(O)CC)cc3)C(C)C)NC(=O)CCOCCOCCNC(=O)COC3C#CCCCCC3)C(C)C)cc2)CC4)[C@@]1(O)CC.CNC(=O)CCOCCOCCNC(=O)COC1CCCCCc2c1nnn2CCOCCOCCOCCN.S.S.S.S
InChI	InChI=1S/C138H173F2N19O38.C122H149F2N17O33.C26H48N6O8.4H2S/c1-10-137(185)79(9)193-70-96-98(137)58-107-124-94(64-158(107)130(96)178)120-102(34-32-92-77(7)100(139)60-105(154-124)118(92)120)151-114(168)72-191-48-40-89(161)62-147-136(184)197-67-81-25-30-86(31-26-81)150-127(175)83(20-18-45-145-134(142)182)57-110(164)123(76(5)6)157-129(177)104(36-38-117(172)173)153-112(166)43-51-190-69-87(148-111(165)42-50-187-53-54-188-52-46-143-113(167)74-194-91-21-15-13-12-14-16-22-91)68-189-47-39-88(160)55-84(27-37-116(170)171)128(176)156-122(75(3)4)109(163)56-82(19-17-44-144-133(141)181)126(174)149-85-28-23-80(24-29-85)66-196-135(183)146-63-90(162)41-49-192-73-115(169)152-103-35-33-93-78(8)101(140)61-106-119(93)121(103)95-65-159-108(125(95)155-106)59-99-97(131(159)179)71-195-132(180)138(99,186)11-2;1-11-121(165)67(10)171-58-82-84(121)46-93-108-80(52-140(93)114(82)158)104-88(28-26-78-65(8)86(123)48-91(136-108)102(78)104)133-98(148)60-169-40-34-76(143)50-130-120(164)174-57-69-19-24-74(25-20-69)132-111(155)71(16-14-38-128-118(126)162)45-96(146)107(63(5)6)139-113(157)90(30-32-101(152)153)135-97(147)36-42-168-55-64(7)54-167-39-33-75(142)43-72(21-31-100(150)151)112(156)138-106(62(3)4)95(145)44-70(15-13-37-127-117(125)161)110(154)131-73-22-17-68(18-23-73)56-173-119(163)129-51-77(144)35-41-170-61-99(149)134-89-29-27-79-66(9)87(124)49-92-103(79)105(89)81-53-141-94(109(81)137-92)47-85-83(115(141)159)59-172-116(160)122(85,166)12-2;1-28-24(33)7-11-35-15-17-37-13-9-29-25(34)21-40-23-6-4-2-3-5-22-26(23)30-31-32(22)10-14-38-18-20-39-19-16-36-12-8-27;;;;/h23-26,28-31,58-61,75-76,82-84,87,91,102-104,122-123,185-186H,9-15,17-21,27,32-57,62-74H2,1-8H3,(H,143,167)(H,146,183)(H,147,184)(H,148,165)(H,149,174)(H,150,175)(H,151,168)(H,152,169)(H,153,166)(H,156,176)(H,157,177)(H,170,171)(H,172,173)(H3,141,144,181)(H3,142,145,182);17-20,22-25,46-49,62-64,70-72,88-90,106-107,165-166H,10-16,21,26-45,50-61H2,1-9H3,(H,129,163)(H,130,164)(H,131,154)(H,132,155)(H,133,148)(H,134,149)(H,135,147)(H,138,156)(H,139,157)(H,150,151)(H,152,153)(H3,125,127,161)(H3,126,128,162);23H,2-21,27H2,1H3,(H,28,33)(H,29,34);4*1H2/t82-,83-,84-,87?,91?,102+,103+,104+,122+,123+,137-,138+;64?,70-,71-,72-,88+,89+,90+,106+,107+,121-,122+;;;;;/m11...../s1
InChIKey	KRRNLOOMZOQTRZ-JDNRCFEKSA-N
XLogP	16.96
TPSA	1722.68 Å²
H-Bond Donors	39
H-Bond Acceptors	87
Rotatable Bonds	166
Heavy Atoms	415
Complexity	—

Rule	Value
MW ≤ 500	5872.65
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	87

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions