Question 1

What is the IUPAC name of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

The IUPAC name of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid (CID 175647822) is (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid.

Question 2

What is the SMILES notation for (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

The canonical SMILES for (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid is [H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](C)/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@@H](/N=C(\O)[C@H](C)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](C)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](C)/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CC(C)C)/N=C(\O)C/N=C(\O)[C@@H](/N=C(\O)[C@@H]1CCCN1C(=O)[C@@H](/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](/N=C(\O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)/C(O)=N/[C@H](/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](Cc1cnc[nH]1)/C(O)=N/[C@H](/C(O)=N/[H])C(C)C)[C@@H](C)CC.

Question 3

What is the InChIKey of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

The InChIKey is CUFFFRZZHJDQAA-LYWDKBKBSA-N. The full InChI is InChI=1S/C187H320N56O50/c1-37-95(25)143(240-177(286)131-51-46-68-243(131)184(293)142(94(23)24)237-175(284)129(80-139(255)256)230-169(278)122(73-89(13)14)227-176(285)130(83-244)235-171(280)124(75-91(17)18)233-182(291)146(98(28)40-4)241-178(287)140(194)92(19)20)179(288)206-82-137(252)215-118(69-85(5)6)166(275)225-120(71-87(9)10)167(276)220-113(50-45-67-205-187(200)201)162(271)238-144(96(26)38-2)181(290)232-123(74-90(15)16)170(279)226-121(72-88(11)12)168(277)223-117(59-63-138(253)254)161(270)221-114(56-60-132(189)247)157(266)212-102(32)152(261)217-111(48-43-65-203-185(196)197)159(268)228-125(76-107-52-54-109(246)55-53-107)172(281)219-110(47-41-42-64-188)156(265)210-99(29)149(258)208-101(31)151(260)216-112(49-44-66-204-186(198)199)160(269)229-128(79-136(193)251)173(282)222-115(57-61-133(190)248)158(267)211-100(30)150(259)209-105(35)155(264)242-147(106(36)245)183(292)234-127(78-135(192)250)165(274)214-103(33)153(262)218-116(58-62-134(191)249)163(272)239-145(97(27)39-3)180(289)231-119(70-86(7)8)164(273)213-104(34)154(263)224-126(77-108-81-202-84-207-108)174(283)236-141(93(21)22)148(195)257/h52-55,81,84-106,110-131,140-147,244-246H,37-51,56-80,82-83,188,194H2,1-36H3,(H2,189,247)(H2,190,248)(H2,191,249)(H2,192,250)(H2,193,251)(H2,195,257)(H,202,207)(H,206,288)(H,208,258)(H,209,259)(H,210,265)(H,211,267)(H,212,266)(H,213,273)(H,214,274)(H,215,252)(H,216,260)(H,217,261)(H,218,262)(H,219,281)(H,220,276)(H,221,270)(H,222,282)(H,223,277)(H,224,263)(H,225,275)(H,226,279)(H,227,285)(H,228,268)(H,229,269)(H,230,278)(H,231,289)(H,232,290)(H,233,291)(H,234,292)(H,235,280)(H,236,283)(H,237,284)(H,238,271)(H,239,272)(H,240,286)(H,241,287)(H,242,264)(H,253,254)(H,255,256)(H4,196,197,203)(H4,198,199,204)(H4,200,201,205)/t95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,140-,141-,142-,143-,144-,145-,146-,147-/m0/s1.

Question 4

What are the key properties of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

(4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid has a molecular weight of 4152.96 g/mol, XLogP of 22.13, 139 rotatable bonds, 65 hydrogen bond donors, and 54 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid is sourced from PubChem (CID 175647822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	4152.96
LogP ≤ 5	22.13
H-Bond Donors ≤ 5	65
H-Bond Acceptors ≤ 10	54

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid
PubChem CID	175647822
Molecular Formula	C187H320N56O50
Molecular Weight	4152.96 g/mol
Exact Mass	4150.42
IUPAC Name	(4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S,3S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-4-methylpentan-2-yl]imino-3-methylpentan-2-yl]imino-5-iminopentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-hydroxypentanoic acid
SMILES	[H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](C)/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@@H](/N=C(\O)[C@H](C)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](C)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](C)/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CC(C)C)/N=C(\O)C/N=C(\O)[C@@H](/N=C(\O)[C@@H]1CCCN1C(=O)[C@@H](/N=C(\O)[C@H](CC(=O)O)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](/N=C(\O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)/C(O)=N/[C@H](/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](C)/C(O)=N/[C@@H](Cc1cnc[nH]1)/C(O)=N/[C@H](/C(O)=N/[H])C(C)C)[C@@H](C)CC
InChI	InChI=1S/C187H320N56O50/c1-37-95(25)143(240-177(286)131-51-46-68-243(131)184(293)142(94(23)24)237-175(284)129(80-139(255)256)230-169(278)122(73-89(13)14)227-176(285)130(83-244)235-171(280)124(75-91(17)18)233-182(291)146(98(28)40-4)241-178(287)140(194)92(19)20)179(288)206-82-137(252)215-118(69-85(5)6)166(275)225-120(71-87(9)10)167(276)220-113(50-45-67-205-187(200)201)162(271)238-144(96(26)38-2)181(290)232-123(74-90(15)16)170(279)226-121(72-88(11)12)168(277)223-117(59-63-138(253)254)161(270)221-114(56-60-132(189)247)157(266)212-102(32)152(261)217-111(48-43-65-203-185(196)197)159(268)228-125(76-107-52-54-109(246)55-53-107)172(281)219-110(47-41-42-64-188)156(265)210-99(29)149(258)208-101(31)151(260)216-112(49-44-66-204-186(198)199)160(269)229-128(79-136(193)251)173(282)222-115(57-61-133(190)248)158(267)211-100(30)150(259)209-105(35)155(264)242-147(106(36)245)183(292)234-127(78-135(192)250)165(274)214-103(33)153(262)218-116(58-62-134(191)249)163(272)239-145(97(27)39-3)180(289)231-119(70-86(7)8)164(273)213-104(34)154(263)224-126(77-108-81-202-84-207-108)174(283)236-141(93(21)22)148(195)257/h52-55,81,84-106,110-131,140-147,244-246H,37-51,56-80,82-83,188,194H2,1-36H3,(H2,189,247)(H2,190,248)(H2,191,249)(H2,192,250)(H2,193,251)(H2,195,257)(H,202,207)(H,206,288)(H,208,258)(H,209,259)(H,210,265)(H,211,267)(H,212,266)(H,213,273)(H,214,274)(H,215,252)(H,216,260)(H,217,261)(H,218,262)(H,219,281)(H,220,276)(H,221,270)(H,222,282)(H,223,277)(H,224,263)(H,225,275)(H,226,279)(H,227,285)(H,228,268)(H,229,269)(H,230,278)(H,231,289)(H,232,290)(H,233,291)(H,234,292)(H,235,280)(H,236,283)(H,237,284)(H,238,271)(H,239,272)(H,240,286)(H,241,287)(H,242,264)(H,253,254)(H,255,256)(H4,196,197,203)(H4,198,199,204)(H4,200,201,205)/t95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,140-,141-,142-,143-,144-,145-,146-,147-/m0/s1
InChIKey	CUFFFRZZHJDQAA-LYWDKBKBSA-N
XLogP	22.13
TPSA	1859.74 Å²
H-Bond Donors	65
H-Bond Acceptors	54
Rotatable Bonds	139
Heavy Atoms	293
Complexity	—