Question 1

What is the IUPAC name of 6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide?

Accepted Answer

The IUPAC name of 6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide (CID 53324574) is 6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide.

Question 2

What is the SMILES notation for 6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide?

Accepted Answer

The canonical SMILES for 6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide is [H]/N=C(\N)NCCC[C@H](NC(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCCCC(=O)NCCC(=O)N1CCN(P(=O)(OC[C@@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CN(P(=O)(OC[C@@H]5CN(P(=O)(OC[C@@H]6CN(P(=O)(OC[C@@H]7CN(P(=O)(OC[C@@H]8CN(P(=O)(OC[C@@H]9CN(P(=O)(OC[C@@H]%10CN(P(=O)(OC[C@@H]%11CN(P(=O)(OC[C@@H]%12CNC[C@H](n%13cc(C)c(=O)[nH]c%13=O)O%12)N(C)C)C[C@H](n%12cnc%13c(=O)[nH]c(N)nc%13%12)O%11)N(C)C)C[C@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)O%10)N(C)C)C[C@H](n%10cc(C)c(=O)[nH]c%10=O)O9)N(C)C)C[C@H](n9cnc%10c(N)ncnc%109)O8)N(C)C)C[C@H](n8cnc9c(=O)[nH]c(N)nc98)O7)N(C)C)C[C@H](n7cnc8c(N)ncnc87)O6)N(C)C)C[C@H](n6ccc(N)nc6=O)O5)N(C)C)C[C@H](n5cc(C)c(=O)[nH]c5=O)O4)N(C)C)C[C@H](n4ccc(N)nc4=O)O3)N(C)C)C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)N(C)C)CC1.

Question 3

What is the InChIKey of 6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide?

Accepted Answer

The InChIKey is DGFBTCADXDKKIA-BLEAKSSOSA-N. The full InChI is InChI=1S/C230H363N104O63P11/c1-134-92-326(227(361)297-192(134)337)169-91-255-90-142(387-169)116-376-399(366,302(7)8)321-103-150(395-177(113-321)332-131-272-182-189(332)288-219(252)291-208(182)353)125-386-408(375,311(25)26)323-104-151(396-178(115-323)333-132-273-183-190(333)289-220(253)292-209(183)354)124-383-404(371,307(17)18)318-100-147(392-174(110-318)329-95-137(4)195(340)300-230(329)364)121-381-405(372,308(19)20)319-102-149(394-175(111-319)330-129-270-180-185(234)266-127-268-187(180)330)123-384-407(374,310(23)24)322-105-152(397-179(114-322)334-133-274-184-191(334)290-221(254)293-210(184)355)126-385-406(373,309(21)22)320-101-148(393-176(112-320)331-130-271-181-186(235)267-128-269-188(181)331)122-382-401(368,304(11)12)315-97-144(389-171(107-315)325-81-69-166(233)287-226(325)360)119-379-403(370,306(15)16)317-99-146(391-173(109-317)328-94-136(3)194(339)299-229(328)363)120-380-400(367,303(9)10)314-96-143(388-170(106-314)324-80-68-165(232)286-225(324)359)118-378-402(369,305(13)14)316-98-145(390-172(108-316)327-93-135(2)193(338)298-228(327)362)117-377-398(365,301(5)6)313-84-82-312(83-85-313)168(336)67-79-256-167(335)66-40-31-41-70-257-197(342)154(59-43-72-259-212(238)239)275-204(349)161(86-138-50-32-27-33-51-138)280-198(343)155(60-44-73-260-213(240)241)276-201(346)159(64-48-77-264-217(248)249)284-223(357)295-206(351)163(88-140-54-36-29-37-55-140)282-200(345)157(62-46-75-262-215(244)245)278-203(348)160(65-49-78-265-218(250)251)285-224(358)296-207(352)164(89-141-56-38-30-39-57-141)281-199(344)156(61-45-74-261-214(242)243)277-202(347)158(63-47-76-263-216(246)247)283-222(356)294-205(350)162(87-139-52-34-28-35-53-139)279-196(341)153(231)58-42-71-258-211(236)237/h27-30,32-39,50-57,68-69,80-81,92-95,127-133,142-164,169-179,255H,31,40-49,58-67,70-79,82-91,96-126,231H2,1-26H3,(H,256,335)(H,257,342)(H,275,349)(H,276,346)(H,277,347)(H,278,348)(H,279,341)(H,280,343)(H,281,344)(H,282,345)(H2,232,286,359)(H2,233,287,360)(H2,234,266,268)(H2,235,267,269)(H4,236,237,258)(H4,238,239,259)(H4,240,241,260)(H4,242,243,261)(H4,244,245,262)(H4,246,247,263)(H4,248,249,264)(H4,250,251,265)(H,297,337,361)(H,298,338,362)(H,299,339,363)(H,300,340,364)(H3,252,288,291,353)(H3,253,289,292,354)(H3,254,290,293,355)(H2,283,294,350,356)(H2,284,295,351,357)(H2,285,296,352,358)/t142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?,408?/m0/s1.

Question 4

What are the key properties of 6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide?

Accepted Answer

6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide has a molecular weight of 5933.81 g/mol, XLogP of -10.69, 138 rotatable bonds, 56 hydrogen bond donors, and 105 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide is sourced from PubChem (CID 53324574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	5933.81
LogP ≤ 5	-10.69
H-Bond Donors ≤ 5	56
H-Bond Acceptors ≤ 10	105

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions

Compound Name	6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide
PubChem CID	53324574
Molecular Formula	C230H363N104O63P11
Molecular Weight	5933.81 g/mol
Exact Mass	5930.55
IUPAC Name	6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]hexanamide
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCCCCCC(=O)NCCC(=O)N1CCN(P(=O)(OC[C@@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CN(P(=O)(OC[C@@H]5CN(P(=O)(OC[C@@H]6CN(P(=O)(OC[C@@H]7CN(P(=O)(OC[C@@H]8CN(P(=O)(OC[C@@H]9CN(P(=O)(OC[C@@H]%10CN(P(=O)(OC[C@@H]%11CN(P(=O)(OC[C@@H]%12CNC[C@H](n%13cc(C)c(=O)[nH]c%13=O)O%12)N(C)C)C[C@H](n%12cnc%13c(=O)[nH]c(N)nc%13%12)O%11)N(C)C)C[C@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)O%10)N(C)C)C[C@H](n%10cc(C)c(=O)[nH]c%10=O)O9)N(C)C)C[C@H](n9cnc%10c(N)ncnc%109)O8)N(C)C)C[C@H](n8cnc9c(=O)[nH]c(N)nc98)O7)N(C)C)C[C@H](n7cnc8c(N)ncnc87)O6)N(C)C)C[C@H](n6ccc(N)nc6=O)O5)N(C)C)C[C@H](n5cc(C)c(=O)[nH]c5=O)O4)N(C)C)C[C@H](n4ccc(N)nc4=O)O3)N(C)C)C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)N(C)C)CC1
InChI	InChI=1S/C230H363N104O63P11/c1-134-92-326(227(361)297-192(134)337)169-91-255-90-142(387-169)116-376-399(366,302(7)8)321-103-150(395-177(113-321)332-131-272-182-189(332)288-219(252)291-208(182)353)125-386-408(375,311(25)26)323-104-151(396-178(115-323)333-132-273-183-190(333)289-220(253)292-209(183)354)124-383-404(371,307(17)18)318-100-147(392-174(110-318)329-95-137(4)195(340)300-230(329)364)121-381-405(372,308(19)20)319-102-149(394-175(111-319)330-129-270-180-185(234)266-127-268-187(180)330)123-384-407(374,310(23)24)322-105-152(397-179(114-322)334-133-274-184-191(334)290-221(254)293-210(184)355)126-385-406(373,309(21)22)320-101-148(393-176(112-320)331-130-271-181-186(235)267-128-269-188(181)331)122-382-401(368,304(11)12)315-97-144(389-171(107-315)325-81-69-166(233)287-226(325)360)119-379-403(370,306(15)16)317-99-146(391-173(109-317)328-94-136(3)194(339)299-229(328)363)120-380-400(367,303(9)10)314-96-143(388-170(106-314)324-80-68-165(232)286-225(324)359)118-378-402(369,305(13)14)316-98-145(390-172(108-316)327-93-135(2)193(338)298-228(327)362)117-377-398(365,301(5)6)313-84-82-312(83-85-313)168(336)67-79-256-167(335)66-40-31-41-70-257-197(342)154(59-43-72-259-212(238)239)275-204(349)161(86-138-50-32-27-33-51-138)280-198(343)155(60-44-73-260-213(240)241)276-201(346)159(64-48-77-264-217(248)249)284-223(357)295-206(351)163(88-140-54-36-29-37-55-140)282-200(345)157(62-46-75-262-215(244)245)278-203(348)160(65-49-78-265-218(250)251)285-224(358)296-207(352)164(89-141-56-38-30-39-57-141)281-199(344)156(61-45-74-261-214(242)243)277-202(347)158(63-47-76-263-216(246)247)283-222(356)294-205(350)162(87-139-52-34-28-35-53-139)279-196(341)153(231)58-42-71-258-211(236)237/h27-30,32-39,50-57,68-69,80-81,92-95,127-133,142-164,169-179,255H,31,40-49,58-67,70-79,82-91,96-126,231H2,1-26H3,(H,256,335)(H,257,342)(H,275,349)(H,276,346)(H,277,347)(H,278,348)(H,279,341)(H,280,343)(H,281,344)(H,282,345)(H2,232,286,359)(H2,233,287,360)(H2,234,266,268)(H2,235,267,269)(H4,236,237,258)(H4,238,239,259)(H4,240,241,260)(H4,242,243,261)(H4,244,245,262)(H4,246,247,263)(H4,248,249,264)(H4,250,251,265)(H,297,337,361)(H,298,338,362)(H,299,339,363)(H,300,340,364)(H3,252,288,291,353)(H3,253,289,292,354)(H3,254,290,293,355)(H2,283,294,350,356)(H2,284,295,351,357)(H2,285,296,352,358)/t142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?,408?/m0/s1
InChIKey	DGFBTCADXDKKIA-BLEAKSSOSA-N
XLogP	-10.69
TPSA	2230.54 Å²
H-Bond Donors	56
H-Bond Acceptors	105
Rotatable Bonds	138
Heavy Atoms	408
Complexity	—