[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium

C268H417Cl2FN30O83S+2 — CID 176886767

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium
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)CCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc7ccc(C[N+](C)(C)CCC[C@H]8Cc9ccccc9CN8C(=O)c8ccc(Cl)cc8-c8cc(C(=O)N(c9ccc(O)cc9)c9cc(C#N)n(C)c9C)c(C)n8C)c(CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)c7)C(C)C)C(=O)CCOCCNC(=O)OC(C)(C)C)C(C)C)cc6CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C268H415Cl2FN30O83S/c1-204(2)249(255(313)288-231(36-28-62-278-262(273)319)253(311)286-219-47-42-213(200-300(18,19)73-30-34-223-189-210-31-22-23-33-212(210)197-298(223)259(315)227-53-44-217(269)191-230(227)234-193-229(207(6)295(234)17)260(316)299(222-49-51-225(302)52-50-222)233-192-224(194-272)294(16)208(233)7)215(187-219)195-292(14)264(321)280-67-83-332-93-101-338-105-109-342-113-117-346-121-125-350-129-133-354-137-141-358-145-149-362-153-157-366-161-165-370-169-173-374-178-182-379-186-184-377-180-176-373-172-168-369-164-160-365-156-152-361-148-144-357-140-136-353-132-128-349-124-120-345-116-112-341-108-104-337-98-90-329-80-61-245(310)383-267(8,9)10)290-239(303)57-76-326-87-95-334-99-91-330-81-65-275-241(305)198-297(243(307)59-78-325-85-69-282-266(323)384-268(11,12)13)199-242(306)276-66-82-331-92-100-335-96-88-327-77-58-240(304)291-250(205(3)4)256(314)289-232(37-29-63-279-263(274)320)254(312)287-220-48-43-214(201-301(20)74-70-296(71-75-301)72-86-380-237-55-54-226(206(5)248(237)270)246-247-257(283-203-284-258(247)385-251(246)209-40-45-218(271)46-41-209)382-238(261(317)318)190-211-32-24-26-38-235(211)381-202-221-56-64-277-252(285-221)228-35-25-27-39-236(228)324-21)216(188-220)196-293(15)265(322)281-68-84-333-94-102-339-106-110-343-114-118-347-122-126-351-130-134-355-138-142-359-146-150-363-154-158-367-162-166-371-170-174-375-177-181-378-185-183-376-179-175-372-171-167-368-163-159-364-155-151-360-147-143-356-139-135-352-131-127-348-123-119-344-115-111-340-107-103-336-97-89-328-79-60-244(308)309/h22-27,31-33,35,38-56,64,187-188,191-193,203-205,223,231-232,238,249-250H,28-30,34,36-37,57-63,65-186,189-190,195-202H2,1-21H3,(H18-2,273,274,275,276,278,279,280,281,282,286,287,288,289,290,291,302,303,304,305,306,308,309,311,312,313,314,317,318,319,320,321,322,323)/p+2/t223-,231-,232-,238+,249-,250-/m0/s1
InChIKeySSKBSWKNKFRHQK-GUOQTNRRSA-P
MW5509.38 g/mol
LogP18.26
Rot. Bonds237

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium (PubChem CID 176886767) has the molecular formula C268H417Cl2FN30O83S+2 and a molecular weight of 5509.38 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium
PubChem CID176886767
Molecular FormulaC268H417Cl2FN30O83S+2
Molecular Weight5509.38 g/mol
Exact Mass5504.84
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium
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)CCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc7ccc(C[N+](C)(C)CCC[C@H]8Cc9ccccc9CN8C(=O)c8ccc(Cl)cc8-c8cc(C(=O)N(c9ccc(O)cc9)c9cc(C#N)n(C)c9C)c(C)n8C)c(CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)c7)C(C)C)C(=O)CCOCCNC(=O)OC(C)(C)C)C(C)C)cc6CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C268H415Cl2FN30O83S/c1-204(2)249(255(313)288-231(36-28-62-278-262(273)319)253(311)286-219-47-42-213(200-300(18,19)73-30-34-223-189-210-31-22-23-33-212(210)197-298(223)259(315)227-53-44-217(269)191-230(227)234-193-229(207(6)295(234)17)260(316)299(222-49-51-225(302)52-50-222)233-192-224(194-272)294(16)208(233)7)215(187-219)195-292(14)264(321)280-67-83-332-93-101-338-105-109-342-113-117-346-121-125-350-129-133-354-137-141-358-145-149-362-153-157-366-161-165-370-169-173-374-178-182-379-186-184-377-180-176-373-172-168-369-164-160-365-156-152-361-148-144-357-140-136-353-132-128-349-124-120-345-116-112-341-108-104-337-98-90-329-80-61-245(310)383-267(8,9)10)290-239(303)57-76-326-87-95-334-99-91-330-81-65-275-241(305)198-297(243(307)59-78-325-85-69-282-266(323)384-268(11,12)13)199-242(306)276-66-82-331-92-100-335-96-88-327-77-58-240(304)291-250(205(3)4)256(314)289-232(37-29-63-279-263(274)320)254(312)287-220-48-43-214(201-301(20)74-70-296(71-75-301)72-86-380-237-55-54-226(206(5)248(237)270)246-247-257(283-203-284-258(247)385-251(246)209-40-45-218(271)46-41-209)382-238(261(317)318)190-211-32-24-26-38-235(211)381-202-221-56-64-277-252(285-221)228-35-25-27-39-236(228)324-21)216(188-220)196-293(15)265(322)281-68-84-333-94-102-339-106-110-343-114-118-347-122-126-351-130-134-355-138-142-359-146-150-363-154-158-367-162-166-371-170-174-375-177-181-378-185-183-376-179-175-372-171-167-368-163-159-364-155-151-360-147-143-356-139-135-352-131-127-348-123-119-344-115-111-340-107-103-336-97-89-328-79-60-244(308)309/h22-27,31-33,35,38-56,64,187-188,191-193,203-205,223,231-232,238,249-250H,28-30,34,36-37,57-63,65-186,189-190,195-202H2,1-21H3,(H18-2,273,274,275,276,278,279,280,281,282,286,287,288,289,290,291,302,303,304,305,306,308,309,311,312,313,314,317,318,319,320,321,322,323)/p+2/t223-,231-,232-,238+,249-,250-/m0/s1
InChIKeySSKBSWKNKFRHQK-GUOQTNRRSA-P
XLogP18.26
TPSA1261.13 Ų
H-Bond Donors18
H-Bond Acceptors90
Rotatable Bonds237
Heavy Atoms385
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005509.38
LogP ≤ 518.26
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1090

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium (CID 176886767) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium 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)CCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc7ccc(C[N+](C)(C)CCC[C@H]8Cc9ccccc9CN8C(=O)c8ccc(Cl)cc8-c8cc(C(=O)N(c9ccc(O)cc9)c9cc(C#N)n(C)c9C)c(C)n8C)c(CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)c7)C(C)C)C(=O)CCOCCNC(=O)OC(C)(C)C)C(C)C)cc6CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium?
The InChIKey is SSKBSWKNKFRHQK-GUOQTNRRSA-P. The full InChI is InChI=1S/C268H415Cl2FN30O83S/c1-204(2)249(255(313)288-231(36-28-62-278-262(273)319)253(311)286-219-47-42-213(200-300(18,19)73-30-34-223-189-210-31-22-23-33-212(210)197-298(223)259(315)227-53-44-217(269)191-230(227)234-193-229(207(6)295(234)17)260(316)299(222-49-51-225(302)52-50-222)233-192-224(194-272)294(16)208(233)7)215(187-219)195-292(14)264(321)280-67-83-332-93-101-338-105-109-342-113-117-346-121-125-350-129-133-354-137-141-358-145-149-362-153-157-366-161-165-370-169-173-374-178-182-379-186-184-377-180-176-373-172-168-369-164-160-365-156-152-361-148-144-357-140-136-353-132-128-349-124-120-345-116-112-341-108-104-337-98-90-329-80-61-245(310)383-267(8,9)10)290-239(303)57-76-326-87-95-334-99-91-330-81-65-275-241(305)198-297(243(307)59-78-325-85-69-282-266(323)384-268(11,12)13)199-242(306)276-66-82-331-92-100-335-96-88-327-77-58-240(304)291-250(205(3)4)256(314)289-232(37-29-63-279-263(274)320)254(312)287-220-48-43-214(201-301(20)74-70-296(71-75-301)72-86-380-237-55-54-226(206(5)248(237)270)246-247-257(283-203-284-258(247)385-251(246)209-40-45-218(271)46-41-209)382-238(261(317)318)190-211-32-24-26-38-235(211)381-202-221-56-64-277-252(285-221)228-35-25-27-39-236(228)324-21)216(188-220)196-293(15)265(322)281-68-84-333-94-102-339-106-110-343-114-118-347-122-126-351-130-134-355-138-142-359-146-150-363-154-158-367-162-166-371-170-174-375-177-181-378-185-183-376-179-175-372-171-167-368-163-159-364-155-151-360-147-143-356-139-135-352-131-127-348-123-119-344-115-111-340-107-103-336-97-89-328-79-60-244(308)309/h22-27,31-33,35,38-56,64,187-188,191-193,203-205,223,231-232,238,249-250H,28-30,34,36-37,57-63,65-186,189-190,195-202H2,1-21H3,(H18-2,273,274,275,276,278,279,280,281,282,286,287,288,289,290,291,302,303,304,305,306,308,309,311,312,313,314,317,318,319,320,321,322,323)/p+2/t223-,231-,232-,238+,249-,250-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium has a molecular weight of 5509.38 g/mol, XLogP of 18.26, 237 rotatable bonds, 18 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]ethylcarbamoyl-methylamino]methyl]-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]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[methyl-[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-[(2-methylpropan-2-yl)oxy]-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]ethylcarbamoyl]amino]methyl]phenyl]methyl-[3-[(3S)-2-[4-chloro-2-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoyl]-3,4-dihydro-1H-isoquinolin-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 176886767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).