(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C278H415Cl2F2N31O91S2+2 — CID 174146929

IUPAC(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CCOCCNC(=O)CN(CC(=O)NCCOCCC(=O)NC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc7ccc(C[N+]8(C)CCN(CCOc9ccc(-c%10c(-c%11ccc(F)cc%11)sc%11ncnc(O[C@H](Cc%12ccccc%12OCc%12ccnc(-c%13ccccc%13OC)n%12)C(=O)O)c%10%11)c(C)c9Cl)CC8)cc7)C(C)C)C(=O)CCOCCNC(=O)CCOCCOCCOCCOCCN7C(=O)C=CC7=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(C)C)cc6)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C278H413Cl2F2N31O91S2/c1-209(2)259(269(332)304-229(25-19-63-290-277(283)338)265(328)300-221-43-31-213(32-44-221)203-312(7)77-70-308(71-78-312)74-93-399-237-49-47-225(211(5)257(237)279)253-255-271(294-207-296-273(255)405-261(253)215-35-39-219(281)40-36-215)403-239(275(334)335)197-217-21-11-15-27-233(217)401-205-223-53-65-288-263(298-223)227-23-13-17-29-235(227)340-9)306-267(330)231(302-244(317)58-84-346-96-102-352-108-113-357-117-121-361-125-129-365-133-137-369-141-145-373-149-153-377-157-161-381-165-169-385-173-177-389-181-185-393-189-193-397-195-191-395-187-183-391-179-175-387-171-167-383-163-159-379-155-151-375-147-143-371-139-135-367-131-127-363-123-119-359-115-110-354-104-98-348-87-61-251(324)325)199-292-242(315)56-81-342-90-68-286-246(319)201-310(248(321)60-86-344-89-67-285-241(314)55-83-345-95-101-351-107-112-356-106-100-350-92-76-311-249(322)51-52-250(311)323)202-247(320)287-69-91-343-82-57-243(316)293-200-232(303-245(318)59-85-347-97-103-353-109-114-358-118-122-362-126-130-366-134-138-370-142-146-374-150-154-378-158-162-382-166-170-386-174-178-390-182-186-394-190-194-398-196-192-396-188-184-392-180-176-388-172-168-384-164-160-380-156-152-376-148-144-372-140-136-368-132-128-364-124-120-360-116-111-355-105-99-349-88-62-252(326)327)268(331)307-260(210(3)4)270(333)305-230(26-20-64-291-278(284)339)266(329)301-222-45-33-214(34-46-222)204-313(8)79-72-309(73-80-313)75-94-400-238-50-48-226(212(6)258(238)280)254-256-272(295-208-297-274(256)406-262(254)216-37-41-220(282)42-38-216)404-240(276(336)337)198-218-22-12-16-28-234(218)402-206-224-54-66-289-264(299-224)228-24-14-18-30-236(228)341-10/h11-18,21-24,27-54,65-66,207-210,229-232,239-240,259-260H,19-20,25-26,55-64,67-206H2,1-10H3,(H21-2,283,284,285,286,287,290,291,292,293,300,301,302,303,304,305,306,307,314,315,316,317,318,319,320,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339)/p+2/t229-,230-,231-,232-,239+,240+,259-,260-/m0/s1
InChIKeyNQOQWPKWERJRAH-NURQXXCQSA-P
MW5820.54 g/mol
LogP13.75
Rot. Bonds257

About (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 174146929) has the molecular formula C278H415Cl2F2N31O91S2+2 and a molecular weight of 5820.54 g/mol. Its IUPAC name is (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID174146929
Molecular FormulaC278H415Cl2F2N31O91S2+2
Molecular Weight5820.54 g/mol
Exact Mass5815.76
IUPAC Name(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CCOCCNC(=O)CN(CC(=O)NCCOCCC(=O)NC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc7ccc(C[N+]8(C)CCN(CCOc9ccc(-c%10c(-c%11ccc(F)cc%11)sc%11ncnc(O[C@H](Cc%12ccccc%12OCc%12ccnc(-c%13ccccc%13OC)n%12)C(=O)O)c%10%11)c(C)c9Cl)CC8)cc7)C(C)C)C(=O)CCOCCNC(=O)CCOCCOCCOCCOCCN7C(=O)C=CC7=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(C)C)cc6)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C278H413Cl2F2N31O91S2/c1-209(2)259(269(332)304-229(25-19-63-290-277(283)338)265(328)300-221-43-31-213(32-44-221)203-312(7)77-70-308(71-78-312)74-93-399-237-49-47-225(211(5)257(237)279)253-255-271(294-207-296-273(255)405-261(253)215-35-39-219(281)40-36-215)403-239(275(334)335)197-217-21-11-15-27-233(217)401-205-223-53-65-288-263(298-223)227-23-13-17-29-235(227)340-9)306-267(330)231(302-244(317)58-84-346-96-102-352-108-113-357-117-121-361-125-129-365-133-137-369-141-145-373-149-153-377-157-161-381-165-169-385-173-177-389-181-185-393-189-193-397-195-191-395-187-183-391-179-175-387-171-167-383-163-159-379-155-151-375-147-143-371-139-135-367-131-127-363-123-119-359-115-110-354-104-98-348-87-61-251(324)325)199-292-242(315)56-81-342-90-68-286-246(319)201-310(248(321)60-86-344-89-67-285-241(314)55-83-345-95-101-351-107-112-356-106-100-350-92-76-311-249(322)51-52-250(311)323)202-247(320)287-69-91-343-82-57-243(316)293-200-232(303-245(318)59-85-347-97-103-353-109-114-358-118-122-362-126-130-366-134-138-370-142-146-374-150-154-378-158-162-382-166-170-386-174-178-390-182-186-394-190-194-398-196-192-396-188-184-392-180-176-388-172-168-384-164-160-380-156-152-376-148-144-372-140-136-368-132-128-364-124-120-360-116-111-355-105-99-349-88-62-252(326)327)268(331)307-260(210(3)4)270(333)305-230(26-20-64-291-278(284)339)266(329)301-222-45-33-214(34-46-222)204-313(8)79-72-309(73-80-313)75-94-400-238-50-48-226(212(6)258(238)280)254-256-272(295-208-297-274(256)406-262(254)216-37-41-220(282)42-38-216)404-240(276(336)337)198-218-22-12-16-28-234(218)402-206-224-54-66-289-264(299-224)228-24-14-18-30-236(228)341-10/h11-18,21-24,27-54,65-66,207-210,229-232,239-240,259-260H,19-20,25-26,55-64,67-206H2,1-10H3,(H21-2,283,284,285,286,287,290,291,292,293,300,301,302,303,304,305,306,307,314,315,316,317,318,319,320,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339)/p+2/t229-,230-,231-,232-,239+,240+,259-,260-/m0/s1
InChIKeyNQOQWPKWERJRAH-NURQXXCQSA-P
XLogP13.75
TPSA1404.98 Ų
H-Bond Donors21
H-Bond Acceptors99
Rotatable Bonds257
Heavy Atoms406
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005820.54
LogP ≤ 513.75
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1099

Analyze (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 167419666
5-[[5-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-5-oxo-4-[(2-sulfoacetyl)amino]pentanoic acid
CID 155320477
2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 167085579
(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[[(4S)-4-amino-5-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[4-[2-[4-[4-[(1S)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid;bis(2,2,2-trifluoroacetate)
CID 177039107
(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylsulfamoylcarbamoyloxy]ethyl]triazol-4-yl]methoxymethyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155320843
(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155320315
(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl-methylamino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid;2,2,2-trifluoroacetate
CID 170354012
(2R)-2-[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155320218
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetate
CID 170354001
(2S,3S,4S,5R,6R)-6-[2-[2-[2-[4-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methoxymethyl]triazol-1-yl]ethoxycarbonylsulfamoylamino]ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170688477
tert-butyl (4S)-5-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 155320551
(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[methyl(prop-2-ynoxycarbonyl)amino]methyl]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155320091

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 174146929) is (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CCOCCNC(=O)CN(CC(=O)NCCOCCC(=O)NC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc7ccc(C[N+]8(C)CCN(CCOc9ccc(-c%10c(-c%11ccc(F)cc%11)sc%11ncnc(O[C@H](Cc%12ccccc%12OCc%12ccnc(-c%13ccccc%13OC)n%12)C(=O)O)c%10%11)c(C)c9Cl)CC8)cc7)C(C)C)C(=O)CCOCCNC(=O)CCOCCOCCOCCOCCN7C(=O)C=CC7=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(C)C)cc6)CC5)c(Cl)c4C)c23)C(=O)O)n1.
What is the InChIKey of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is NQOQWPKWERJRAH-NURQXXCQSA-P. The full InChI is InChI=1S/C278H413Cl2F2N31O91S2/c1-209(2)259(269(332)304-229(25-19-63-290-277(283)338)265(328)300-221-43-31-213(32-44-221)203-312(7)77-70-308(71-78-312)74-93-399-237-49-47-225(211(5)257(237)279)253-255-271(294-207-296-273(255)405-261(253)215-35-39-219(281)40-36-215)403-239(275(334)335)197-217-21-11-15-27-233(217)401-205-223-53-65-288-263(298-223)227-23-13-17-29-235(227)340-9)306-267(330)231(302-244(317)58-84-346-96-102-352-108-113-357-117-121-361-125-129-365-133-137-369-141-145-373-149-153-377-157-161-381-165-169-385-173-177-389-181-185-393-189-193-397-195-191-395-187-183-391-179-175-387-171-167-383-163-159-379-155-151-375-147-143-371-139-135-367-131-127-363-123-119-359-115-110-354-104-98-348-87-61-251(324)325)199-292-242(315)56-81-342-90-68-286-246(319)201-310(248(321)60-86-344-89-67-285-241(314)55-83-345-95-101-351-107-112-356-106-100-350-92-76-311-249(322)51-52-250(311)323)202-247(320)287-69-91-343-82-57-243(316)293-200-232(303-245(318)59-85-347-97-103-353-109-114-358-118-122-362-126-130-366-134-138-370-142-146-374-150-154-378-158-162-382-166-170-386-174-178-390-182-186-394-190-194-398-196-192-396-188-184-392-180-176-388-172-168-384-164-160-380-156-152-376-148-144-372-140-136-368-132-128-364-124-120-360-116-111-355-105-99-349-88-62-252(326)327)268(331)307-260(210(3)4)270(333)305-230(26-20-64-291-278(284)339)266(329)301-222-45-33-214(34-46-222)204-313(8)79-72-309(73-80-313)75-94-400-238-50-48-226(212(6)258(238)280)254-256-272(295-208-297-274(256)406-262(254)216-37-41-220(282)42-38-216)404-240(276(336)337)198-218-22-12-16-28-234(218)402-206-224-54-66-289-264(299-224)228-24-14-18-30-236(228)341-10/h11-18,21-24,27-54,65-66,207-210,229-232,239-240,259-260H,19-20,25-26,55-64,67-206H2,1-10H3,(H21-2,283,284,285,286,287,290,291,292,293,300,301,302,303,304,305,306,307,314,315,316,317,318,319,320,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339)/p+2/t229-,230-,231-,232-,239+,240+,259-,260-/m0/s1.
What are the key properties of (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 5820.54 g/mol, XLogP of 13.75, 257 rotatable bonds, 21 hydrogen bond donors, and 99 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[3-[2-[[2-[[2-[2-[3-[[(2S)-3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[4-[2-[4-[4-[(1R)-1-carboxy-2-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]ethoxy]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-5-yl]-2-chloro-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]propanoylamino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 174146929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).