Question 1

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 175783157) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Question 2

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)C(C)C.

Question 3

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The InChIKey is NGOHWHNYQCWAOM-CVBDSQGJSA-N. The full InChI is InChI=1S/C237H365N67O67S/c1-30-124(20)193(300-224(360)157(99-136-59-63-139(307)64-60-136)272-182(321)109-257-201(337)152(83-90-372-29)270-132(28)306)235(371)304-89-46-58-169(304)227(363)292-156(94-118(8)9)223(359)298-189(120(12)13)228(364)261-108-180(319)265-130(26)233(369)302-87-45-57-168(302)226(362)291-153(91-115(2)3)202(338)256-106-178(317)255-107-179(318)264-125(21)196(332)266-126(22)197(333)275-143(54-42-85-253-236(248)249)205(341)267-127(23)198(334)284-154(92-116(4)5)215(351)268-128(24)199(335)285-162(101-138-105-252-114-263-138)203(339)258-112-184(323)296-190(121(14)15)230(366)283-144(55-43-86-254-237(250)251)214(350)299-192(123(18)19)232(368)293-155(93-117(6)7)217(353)281-151(74-82-187(327)328)213(349)290-165(104-188(329)330)204(340)259-113-185(324)297-191(122(16)17)231(367)294-164(103-177(246)316)222(358)289-158(100-137-61-65-140(308)66-62-137)216(352)269-129(25)200(336)301-194(131(27)305)229(365)262-111-183(322)273-163(102-176(245)315)221(357)295-166(95-119(10)11)234(370)303-88-44-56-167(303)225(361)260-110-181(320)271-145(68-76-171(240)310)207(343)277-147(70-78-173(242)312)209(345)276-142(53-40-41-84-238)206(342)286-159(96-133-47-34-31-35-48-133)218(354)279-148(71-79-174(243)313)211(347)287-160(97-134-49-36-32-37-50-134)219(355)280-149(72-80-175(244)314)212(348)288-161(98-135-51-38-33-39-52-135)220(356)282-150(73-81-186(325)326)210(346)278-146(69-77-172(241)311)208(344)274-141(195(247)331)67-75-170(239)309/h31-39,47-52,59-66,105,114-131,141-169,189-194,305,307-308H,30,40-46,53-58,67-104,106-113,238H2,1-29H3,(H2,239,309)(H2,240,310)(H2,241,311)(H2,242,312)(H2,243,313)(H2,244,314)(H2,245,315)(H2,246,316)(H2,247,331)(H,252,263)(H,255,317)(H,256,338)(H,257,337)(H,258,339)(H,259,340)(H,260,361)(H,261,364)(H,262,365)(H,264,318)(H,265,319)(H,266,332)(H,267,341)(H,268,351)(H,269,352)(H,270,306)(H,271,320)(H,272,321)(H,273,322)(H,274,344)(H,275,333)(H,276,345)(H,277,343)(H,278,346)(H,279,354)(H,280,355)(H,281,353)(H,282,356)(H,283,366)(H,284,334)(H,285,335)(H,286,342)(H,287,347)(H,288,348)(H,289,358)(H,290,349)(H,291,362)(H,292,363)(H,293,368)(H,294,367)(H,295,357)(H,296,323)(H,297,324)(H,298,359)(H,299,350)(H,300,360)(H,301,336)(H,325,326)(H,327,328)(H,329,330)(H4,248,249,253)(H4,250,251,254)/t124-,125-,126-,127-,128-,129-,130-,131+,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,189-,190-,191-,192-,193-,194-/m0/s1.

Question 4

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 5257.00 g/mol, XLogP of -21.24, 169 rotatable bonds, 69 hydrogen bond donors, and 69 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175783157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	5257.00
LogP ≤ 5	-21.24
H-Bond Donors ≤ 5	69
H-Bond Acceptors ≤ 10	69

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	175783157
Molecular Formula	C237H365N67O67S
Molecular Weight	5257.00 g/mol
Exact Mass	5253.69
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChI	InChI=1S/C237H365N67O67S/c1-30-124(20)193(300-224(360)157(99-136-59-63-139(307)64-60-136)272-182(321)109-257-201(337)152(83-90-372-29)270-132(28)306)235(371)304-89-46-58-169(304)227(363)292-156(94-118(8)9)223(359)298-189(120(12)13)228(364)261-108-180(319)265-130(26)233(369)302-87-45-57-168(302)226(362)291-153(91-115(2)3)202(338)256-106-178(317)255-107-179(318)264-125(21)196(332)266-126(22)197(333)275-143(54-42-85-253-236(248)249)205(341)267-127(23)198(334)284-154(92-116(4)5)215(351)268-128(24)199(335)285-162(101-138-105-252-114-263-138)203(339)258-112-184(323)296-190(121(14)15)230(366)283-144(55-43-86-254-237(250)251)214(350)299-192(123(18)19)232(368)293-155(93-117(6)7)217(353)281-151(74-82-187(327)328)213(349)290-165(104-188(329)330)204(340)259-113-185(324)297-191(122(16)17)231(367)294-164(103-177(246)316)222(358)289-158(100-137-61-65-140(308)66-62-137)216(352)269-129(25)200(336)301-194(131(27)305)229(365)262-111-183(322)273-163(102-176(245)315)221(357)295-166(95-119(10)11)234(370)303-88-44-56-167(303)225(361)260-110-181(320)271-145(68-76-171(240)310)207(343)277-147(70-78-173(242)312)209(345)276-142(53-40-41-84-238)206(342)286-159(96-133-47-34-31-35-48-133)218(354)279-148(71-79-174(243)313)211(347)287-160(97-134-49-36-32-37-50-134)219(355)280-149(72-80-175(244)314)212(348)288-161(98-135-51-38-33-39-52-135)220(356)282-150(73-81-186(325)326)210(346)278-146(69-77-172(241)311)208(344)274-141(195(247)331)67-75-170(239)309/h31-39,47-52,59-66,105,114-131,141-169,189-194,305,307-308H,30,40-46,53-58,67-104,106-113,238H2,1-29H3,(H2,239,309)(H2,240,310)(H2,241,311)(H2,242,312)(H2,243,313)(H2,244,314)(H2,245,315)(H2,246,316)(H2,247,331)(H,252,263)(H,255,317)(H,256,338)(H,257,337)(H,258,339)(H,259,340)(H,260,361)(H,261,364)(H,262,365)(H,264,318)(H,265,319)(H,266,332)(H,267,341)(H,268,351)(H,269,352)(H,270,306)(H,271,320)(H,272,321)(H,273,322)(H,274,344)(H,275,333)(H,276,345)(H,277,343)(H,278,346)(H,279,354)(H,280,355)(H,281,353)(H,282,356)(H,283,366)(H,284,334)(H,285,335)(H,286,342)(H,287,347)(H,288,348)(H,289,358)(H,290,349)(H,291,362)(H,292,363)(H,293,368)(H,294,367)(H,295,357)(H,296,323)(H,297,324)(H,298,359)(H,299,350)(H,300,360)(H,301,336)(H,325,326)(H,327,328)(H,329,330)(H4,248,249,253)(H4,250,251,254)/t124-,125-,126-,127-,128-,129-,130-,131+,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,189-,190-,191-,192-,193-,194-/m0/s1
InChIKey	NGOHWHNYQCWAOM-CVBDSQGJSA-N
XLogP	-21.24
TPSA	2138.43 Å²
H-Bond Donors	69
H-Bond Acceptors	69
Rotatable Bonds	169
Heavy Atoms	372
Complexity	—