[4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate)

C267H408Cl2F7N29O85S — CID 176886746

IUPAC[4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate)
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)CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=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(C)C)cc6CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C263H406Cl2FN29O81S.2C2HF3O2/c1-199(2)243(250(306)282-226(36-28-62-272-257(268)312)248(304)280-214-47-42-208(195-294(18,19)71-30-34-218-185-205-31-22-23-33-207(205)194-292(218)254(308)222-53-44-212(264)187-225(222)230-189-224(202(6)290(230)17)255(309)293(217-49-51-220(296)52-50-217)229-188-219(190-267)289(16)203(229)7)210(183-214)192-287(14)259(314)274-66-78-322-85-91-328-97-103-334-109-113-338-117-121-342-125-129-346-133-137-350-141-145-354-149-153-358-157-161-362-165-169-366-174-178-371-182-180-369-176-172-365-168-164-361-160-156-357-152-148-353-144-140-349-136-132-345-128-124-341-120-116-337-112-107-332-101-95-326-89-83-320-76-61-239(302)375-262(8,9)10)285-236(298)59-74-318-81-87-324-93-99-330-105-108-333-102-96-327-90-84-321-77-65-271-247(303)228(284-261(316)376-263(11,12)13)55-57-235(297)276-191-237(299)286-244(200(3)4)251(307)283-227(37-29-63-273-258(269)313)249(305)281-215-48-43-209(196-295(20)72-68-291(69-73-295)70-80-372-233-56-54-221(201(5)242(233)265)240-241-252(277-198-278-253(241)377-245(240)204-40-45-213(266)46-41-204)374-234(256(310)311)186-206-32-24-26-38-231(206)373-197-216-58-64-270-246(279-216)223-35-25-27-39-232(223)317-21)211(184-215)193-288(15)260(315)275-67-79-323-86-92-329-98-104-335-110-114-339-118-122-343-126-130-347-134-138-351-142-146-355-150-154-359-158-162-363-166-170-367-173-177-370-181-179-368-175-171-364-167-163-360-159-155-356-151-147-352-143-139-348-135-131-344-127-123-340-119-115-336-111-106-331-100-94-325-88-82-319-75-60-238(300)301;2*3-2(4,5)1(6)7/h22-27,31-33,35,38-54,56,58,64,183-184,187-189,198-200,218,226-228,234,243-244H,28-30,34,36-37,55,57,59-63,65-182,185-186,191-197H2,1-21H3,(H18-2,268,269,271,272,273,274,275,276,280,281,282,283,284,285,286,296,297,298,299,300,301,303,304,305,306,307,310,311,312,313,314,315,316);2*(H,6,7)/t218-,226-,227+,228+,234+,243+,244+;;/m1../s1
InChIKeyBBNHEZVRVNKQDS-XXDPJFCESA-N
MW5620.28 g/mol
LogP17.38
Rot. Bonds231

About [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate)

[4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate) (PubChem CID 176886746) has the molecular formula C267H408Cl2F7N29O85S and a molecular weight of 5620.28 g/mol. Its IUPAC name is [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate)
PubChem CID176886746
Molecular FormulaC267H408Cl2F7N29O85S
Molecular Weight5620.28 g/mol
Exact Mass5615.75
IUPAC Name[4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate)
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)CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=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(C)C)cc6CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C263H406Cl2FN29O81S.2C2HF3O2/c1-199(2)243(250(306)282-226(36-28-62-272-257(268)312)248(304)280-214-47-42-208(195-294(18,19)71-30-34-218-185-205-31-22-23-33-207(205)194-292(218)254(308)222-53-44-212(264)187-225(222)230-189-224(202(6)290(230)17)255(309)293(217-49-51-220(296)52-50-217)229-188-219(190-267)289(16)203(229)7)210(183-214)192-287(14)259(314)274-66-78-322-85-91-328-97-103-334-109-113-338-117-121-342-125-129-346-133-137-350-141-145-354-149-153-358-157-161-362-165-169-366-174-178-371-182-180-369-176-172-365-168-164-361-160-156-357-152-148-353-144-140-349-136-132-345-128-124-341-120-116-337-112-107-332-101-95-326-89-83-320-76-61-239(302)375-262(8,9)10)285-236(298)59-74-318-81-87-324-93-99-330-105-108-333-102-96-327-90-84-321-77-65-271-247(303)228(284-261(316)376-263(11,12)13)55-57-235(297)276-191-237(299)286-244(200(3)4)251(307)283-227(37-29-63-273-258(269)313)249(305)281-215-48-43-209(196-295(20)72-68-291(69-73-295)70-80-372-233-56-54-221(201(5)242(233)265)240-241-252(277-198-278-253(241)377-245(240)204-40-45-213(266)46-41-204)374-234(256(310)311)186-206-32-24-26-38-231(206)373-197-216-58-64-270-246(279-216)223-35-25-27-39-232(223)317-21)211(184-215)193-288(15)260(315)275-67-79-323-86-92-329-98-104-335-110-114-339-118-122-343-126-130-347-134-138-351-142-146-355-150-154-359-158-162-363-166-170-367-173-177-370-181-179-368-175-171-364-167-163-360-159-155-356-151-147-352-143-139-348-135-131-344-127-123-340-119-115-336-111-106-331-100-94-325-88-82-319-75-60-238(300)301;2*3-2(4,5)1(6)7/h22-27,31-33,35,38-54,56,58,64,183-184,187-189,198-200,218,226-228,234,243-244H,28-30,34,36-37,55,57,59-63,65-182,185-186,191-197H2,1-21H3,(H18-2,268,269,271,272,273,274,275,276,280,281,282,283,284,285,286,296,297,298,299,300,301,303,304,305,306,307,310,311,312,313,314,315,316);2*(H,6,7)/t218-,226-,227+,228+,234+,243+,244+;;/m1../s1
InChIKeyBBNHEZVRVNKQDS-XXDPJFCESA-N
XLogP17.38
TPSA1311.85 Ų
H-Bond Donors18
H-Bond Acceptors92
Rotatable Bonds231
Heavy Atoms391
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005620.28
LogP ≤ 517.38
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1092

Analyze [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

[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
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[(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-[(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]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]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-[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;bis(2,2,2-trifluoroacetate)
CID 176886734
(2R)-2-[5-[4-[2-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[3-[2-[3-[2-[2-[3-[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-[2-[6-[4-[(5-cyano-1,2-dimethylpyrrol-3-yl)-(4-hydroxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]phenoxy]ethyl]morpholin-4-ium-4-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]ethyl-[3-[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]propanoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]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;bis(2,2,2-trifluoroacetate)
CID 176886775
(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-[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
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
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
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-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-ynoxycarbonylamino)hexanoyl]amino]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 170353914
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
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[[(2S)-2-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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-[(3R)-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]-1-(2,2,2-trifluoroacetyl)oxypropyl]-dimethylazanium
CID 170353840
tert-butyl 4-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[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]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-4-oxobutanoate
CID 155320079

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate)?
The IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate) (CID 176886746) is [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate) 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)CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=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(C)C)cc6CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate)?
The InChIKey is BBNHEZVRVNKQDS-XXDPJFCESA-N. The full InChI is InChI=1S/C263H406Cl2FN29O81S.2C2HF3O2/c1-199(2)243(250(306)282-226(36-28-62-272-257(268)312)248(304)280-214-47-42-208(195-294(18,19)71-30-34-218-185-205-31-22-23-33-207(205)194-292(218)254(308)222-53-44-212(264)187-225(222)230-189-224(202(6)290(230)17)255(309)293(217-49-51-220(296)52-50-217)229-188-219(190-267)289(16)203(229)7)210(183-214)192-287(14)259(314)274-66-78-322-85-91-328-97-103-334-109-113-338-117-121-342-125-129-346-133-137-350-141-145-354-149-153-358-157-161-362-165-169-366-174-178-371-182-180-369-176-172-365-168-164-361-160-156-357-152-148-353-144-140-349-136-132-345-128-124-341-120-116-337-112-107-332-101-95-326-89-83-320-76-61-239(302)375-262(8,9)10)285-236(298)59-74-318-81-87-324-93-99-330-105-108-333-102-96-327-90-84-321-77-65-271-247(303)228(284-261(316)376-263(11,12)13)55-57-235(297)276-191-237(299)286-244(200(3)4)251(307)283-227(37-29-63-273-258(269)313)249(305)281-215-48-43-209(196-295(20)72-68-291(69-73-295)70-80-372-233-56-54-221(201(5)242(233)265)240-241-252(277-198-278-253(241)377-245(240)204-40-45-213(266)46-41-204)374-234(256(310)311)186-206-32-24-26-38-231(206)373-197-216-58-64-270-246(279-216)223-35-25-27-39-232(223)317-21)211(184-215)193-288(15)260(315)275-67-79-323-86-92-329-98-104-335-110-114-339-118-122-343-126-130-347-134-138-351-142-146-355-150-154-359-158-162-363-166-170-367-173-177-370-181-179-368-175-171-364-167-163-360-159-155-356-151-147-352-143-139-348-135-131-344-127-123-340-119-115-336-111-106-331-100-94-325-88-82-319-75-60-238(300)301;2*3-2(4,5)1(6)7/h22-27,31-33,35,38-54,56,58,64,183-184,187-189,198-200,218,226-228,234,243-244H,28-30,34,36-37,55,57,59-63,65-182,185-186,191-197H2,1-21H3,(H18-2,268,269,271,272,273,274,275,276,280,281,282,283,284,285,286,296,297,298,299,300,301,303,304,305,306,307,310,311,312,313,314,315,316);2*(H,6,7)/t218-,226-,227+,228+,234+,243+,244+;;/m1../s1.
What are the key properties of [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate)?
[4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate) has a molecular weight of 5620.28 g/mol, XLogP of 17.38, 231 rotatable bonds, 18 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-[[2-[[(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-[(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]-2-oxoethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]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-[(3R)-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;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 176886746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).