Question 1

What is the IUPAC name of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

The IUPAC name of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid (CID 155489688) is (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid.

Question 2

What is the SMILES notation for (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

The canonical SMILES for (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid is [H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CCSC)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCCCN)/N=C(\O)C/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCSC)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@@H](/N=C(\O)[C@H](CCC(=O)SCC/N=C(\O)CC/N=C(\O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@@H](N)CO)C(C)C)[C@@H](C)CC)C(C)C)/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@H](/C(O)=N/[C@@H](Cc1cnc[nH]1)/C(O)=N/[C@@H](C/C(O)=N/[H])/C(O)=N/[C@@H](Cc1ccccc1)C(=O)O)C(C)C.

Question 3

What is the InChIKey of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

The InChIKey is YQVBOPSRGXNZRZ-FCWFHBRRSA-N. The full InChI is InChI=1S/C202H325N62O66P3S3/c1-23-106(18)158(263-178(297)124(239-192(311)142(90-267)259-195(314)155(103(12)13)260-165(284)113(206)88-265)50-55-154(281)336-68-65-220-149(273)56-64-221-197(316)162(283)202(19,20)92-327-333(324,325)330-332(322,323)326-91-143-161(329-331(319,320)321)160(282)198(328-143)264-97-231-159-163(212)229-96-230-164(159)264)196(315)243-121(47-52-145(208)269)173(292)246-129(71-100(6)7)181(300)240-126(58-67-335-22)176(295)251-134(77-110-85-218-94-227-110)185(304)253-136(79-146(209)270)187(306)244-127(69-98(2)3)166(285)225-87-150(274)232-115(41-29-32-59-203)167(286)250-133(76-109-84-217-93-226-109)184(303)248-131(73-102(10)11)182(301)252-138(81-148(211)272)189(308)258-141(89-266)191(310)241-125(57-66-334-21)175(294)237-122(48-53-151(275)276)171(290)235-119(45-36-63-223-201(215)216)177(296)261-156(104(14)15)193(312)242-123(49-54-152(277)278)174(293)249-132(75-108-83-224-114-40-28-27-39-112(108)114)183(302)247-130(72-101(8)9)179(298)236-118(44-35-62-222-200(213)214)169(288)233-116(42-30-33-60-204)168(287)234-117(43-31-34-61-205)170(289)245-128(70-99(4)5)180(299)238-120(46-51-144(207)268)172(291)255-139(82-153(279)280)190(309)262-157(105(16)17)194(313)256-135(78-111-86-219-95-228-111)186(305)254-137(80-147(210)271)188(307)257-140(199(317)318)74-107-37-25-24-26-38-107/h24-28,37-40,83-86,93-106,113,115-143,155-158,160-162,198,224,265-267,282-283H,23,29-36,41-82,87-92,203-206H2,1-22H3,(H2,207,268)(H2,208,269)(H2,209,270)(H2,210,271)(H2,211,272)(H,217,226)(H,218,227)(H,219,228)(H,220,273)(H,221,316)(H,225,285)(H,232,274)(H,233,288)(H,234,287)(H,235,290)(H,236,298)(H,237,294)(H,238,299)(H,239,311)(H,240,300)(H,241,310)(H,242,312)(H,243,315)(H,244,306)(H,245,289)(H,246,292)(H,247,302)(H,248,303)(H,249,293)(H,250,286)(H,251,295)(H,252,301)(H,253,304)(H,254,305)(H,255,291)(H,256,313)(H,257,307)(H,258,308)(H,259,314)(H,260,284)(H,261,296)(H,262,309)(H,263,297)(H,275,276)(H,277,278)(H,279,280)(H,317,318)(H,322,323)(H,324,325)(H2,212,229,230)(H4,213,214,222)(H4,215,216,223)(H2,319,320,321)/t106-,113-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143?,155-,156-,157-,158-,160?,161?,162?,198?/m0/s1.

Question 4

What are the key properties of (4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid?

Accepted Answer

(4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid has a molecular weight of 4867.31 g/mol, XLogP of 18.01, 163 rotatable bonds, 73 hydrogen bond donors, and 75 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)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid is sourced from PubChem (CID 155489688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	4867.31
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	73
H-Bond Acceptors ≤ 10	75

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid
PubChem CID	155489688
Molecular Formula	C202H325N62O66P3S3
Molecular Weight	4867.31 g/mol
Exact Mass	4864.24
IUPAC Name	(4S)-5-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxy-2-phenylethyl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxy-5-oxopentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-5-hydroxypentanoic acid
SMILES	[H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CCC(=O)O)/N=C(\O)[C@H](CCSC)/N=C(\O)[C@H](CO)/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCCCN)/N=C(\O)C/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](Cc1cnc[nH]1)/N=C(\O)[C@H](CCSC)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@@H](/N=C(\O)[C@H](CCC(=O)SCC/N=C(\O)CC/N=C(\O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@@H](N)CO)C(C)C)[C@@H](C)CC)C(C)C)/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@H](/C(O)=N/[C@@H](Cc1cnc[nH]1)/C(O)=N/[C@@H](C/C(O)=N/[H])/C(O)=N/[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChI	InChI=1S/C202H325N62O66P3S3/c1-23-106(18)158(263-178(297)124(239-192(311)142(90-267)259-195(314)155(103(12)13)260-165(284)113(206)88-265)50-55-154(281)336-68-65-220-149(273)56-64-221-197(316)162(283)202(19,20)92-327-333(324,325)330-332(322,323)326-91-143-161(329-331(319,320)321)160(282)198(328-143)264-97-231-159-163(212)229-96-230-164(159)264)196(315)243-121(47-52-145(208)269)173(292)246-129(71-100(6)7)181(300)240-126(58-67-335-22)176(295)251-134(77-110-85-218-94-227-110)185(304)253-136(79-146(209)270)187(306)244-127(69-98(2)3)166(285)225-87-150(274)232-115(41-29-32-59-203)167(286)250-133(76-109-84-217-93-226-109)184(303)248-131(73-102(10)11)182(301)252-138(81-148(211)272)189(308)258-141(89-266)191(310)241-125(57-66-334-21)175(294)237-122(48-53-151(275)276)171(290)235-119(45-36-63-223-201(215)216)177(296)261-156(104(14)15)193(312)242-123(49-54-152(277)278)174(293)249-132(75-108-83-224-114-40-28-27-39-112(108)114)183(302)247-130(72-101(8)9)179(298)236-118(44-35-62-222-200(213)214)169(288)233-116(42-30-33-60-204)168(287)234-117(43-31-34-61-205)170(289)245-128(70-99(4)5)180(299)238-120(46-51-144(207)268)172(291)255-139(82-153(279)280)190(309)262-157(105(16)17)194(313)256-135(78-111-86-219-95-228-111)186(305)254-137(80-147(210)271)188(307)257-140(199(317)318)74-107-37-25-24-26-38-107/h24-28,37-40,83-86,93-106,113,115-143,155-158,160-162,198,224,265-267,282-283H,23,29-36,41-82,87-92,203-206H2,1-22H3,(H2,207,268)(H2,208,269)(H2,209,270)(H2,210,271)(H2,211,272)(H,217,226)(H,218,227)(H,219,228)(H,220,273)(H,221,316)(H,225,285)(H,232,274)(H,233,288)(H,234,287)(H,235,290)(H,236,298)(H,237,294)(H,238,299)(H,239,311)(H,240,300)(H,241,310)(H,242,312)(H,243,315)(H,244,306)(H,245,289)(H,246,292)(H,247,302)(H,248,303)(H,249,293)(H,250,286)(H,251,295)(H,252,301)(H,253,304)(H,254,305)(H,255,291)(H,256,313)(H,257,307)(H,258,308)(H,259,314)(H,260,284)(H,261,296)(H,262,309)(H,263,297)(H,275,276)(H,277,278)(H,279,280)(H,317,318)(H,322,323)(H,324,325)(H2,212,229,230)(H4,213,214,222)(H4,215,216,223)(H2,319,320,321)/t106-,113-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143?,155-,156-,157-,158-,160?,161?,162?,198?/m0/s1
InChIKey	YQVBOPSRGXNZRZ-FCWFHBRRSA-N
XLogP	18.01
TPSA	2206.08 Å²
H-Bond Donors	73
H-Bond Acceptors	75
Rotatable Bonds	163
Heavy Atoms	336
Complexity	—