6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C266H430N36O86S2 — CID 175991149

IUPAC6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(OCCN(CCCO)C(=O)OCc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN(C)C(=O)CN(CC(=O)N(C)CCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc7ccc(COC(=O)N(CCCO)CCOC89CC%10(Cn%11ncc(-c%12ccc(N%13CCCc%14c%13nnc(Nc%13nc%15ccccc%15s%13)c%14C)nc%12C(=O)O)c%11C)C[C@@](C)(C8)C[C@](C)(C%10)C9)c(CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c7)C(C)C)C(=O)CCOCCNC(=O)OC(C)(C)C)C(C)C)cc6CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C[C@](C)(C3)C[C@](C)(C4)C5)c2C)c(C(=O)O)n1
InChIInChI=1S/C266H430N36O86S2/c1-202(2)235(245(316)278-222(34-24-51-269-249(267)322)243(314)276-212-40-38-208(186-384-256(327)296(56-28-64-303)62-76-386-265-194-259(12)188-260(13,195-265)191-263(190-259,198-265)200-301-206(7)218(180-274-301)216-42-44-226(282-237(216)247(318)319)299-58-26-30-214-204(5)239(288-290-241(214)299)286-251-280-220-32-20-22-36-224(220)389-251)210(178-212)182-294(18)253(324)271-53-71-334-82-90-342-96-100-346-104-108-350-112-116-354-120-124-358-128-132-362-136-140-366-144-148-370-152-156-374-160-164-378-168-172-382-176-174-380-170-166-376-162-158-372-154-150-368-146-142-364-138-134-360-130-126-356-122-118-352-114-110-348-106-102-344-98-94-340-88-80-332-69-49-233(310)311)284-228(305)46-66-330-78-86-338-92-84-336-74-60-292(16)231(308)184-298(230(307)48-68-329-73-55-273-255(326)388-258(9,10)11)185-232(309)293(17)61-75-337-85-93-339-87-79-331-67-47-229(306)285-236(203(3)4)246(317)279-223(35-25-52-270-250(268)323)244(315)277-213-41-39-209(187-385-257(328)297(57-29-65-304)63-77-387-266-196-261(14)189-262(15,197-266)193-264(192-261,199-266)201-302-207(8)219(181-275-302)217-43-45-227(283-238(217)248(320)321)300-59-27-31-215-205(6)240(289-291-242(215)300)287-252-281-221-33-21-23-37-225(221)390-252)211(179-213)183-295(19)254(325)272-54-72-335-83-91-343-97-101-347-105-109-351-113-117-355-121-125-359-129-133-363-137-141-367-145-149-371-153-157-375-161-165-379-169-173-383-177-175-381-171-167-377-163-159-373-155-151-369-147-143-365-139-135-361-131-127-357-123-119-353-115-111-349-107-103-345-99-95-341-89-81-333-70-50-234(312)313/h20-23,32-33,36-45,178-181,202-203,222-223,235-236,303-304H,24-31,34-35,46-177,182-201H2,1-19H3,(H,271,324)(H,272,325)(H,273,326)(H,276,314)(H,277,315)(H,278,316)(H,279,317)(H,284,305)(H,285,306)(H,310,311)(H,312,313)(H,318,319)(H,320,321)(H3,267,269,322)(H3,268,270,323)(H,280,286,288)(H,281,287,289)/t222-,223-,235-,236-,259-,260+,261-,262+,263?,264?,265?,266?/m0/s1
InChIKeyVZMMSELFUPGTSQ-JXHNJLMYSA-N
MW5572.67 g/mol
LogP16.91
Rot. Bonds240

About 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 175991149) has the molecular formula C266H430N36O86S2 and a molecular weight of 5572.67 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID175991149
Molecular FormulaC266H430N36O86S2
Molecular Weight5572.67 g/mol
Exact Mass5568.98
IUPAC Name6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(OCCN(CCCO)C(=O)OCc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN(C)C(=O)CN(CC(=O)N(C)CCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc7ccc(COC(=O)N(CCCO)CCOC89CC%10(Cn%11ncc(-c%12ccc(N%13CCCc%14c%13nnc(Nc%13nc%15ccccc%15s%13)c%14C)nc%12C(=O)O)c%11C)C[C@@](C)(C8)C[C@](C)(C%10)C9)c(CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c7)C(C)C)C(=O)CCOCCNC(=O)OC(C)(C)C)C(C)C)cc6CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C[C@](C)(C3)C[C@](C)(C4)C5)c2C)c(C(=O)O)n1
InChIInChI=1S/C266H430N36O86S2/c1-202(2)235(245(316)278-222(34-24-51-269-249(267)322)243(314)276-212-40-38-208(186-384-256(327)296(56-28-64-303)62-76-386-265-194-259(12)188-260(13,195-265)191-263(190-259,198-265)200-301-206(7)218(180-274-301)216-42-44-226(282-237(216)247(318)319)299-58-26-30-214-204(5)239(288-290-241(214)299)286-251-280-220-32-20-22-36-224(220)389-251)210(178-212)182-294(18)253(324)271-53-71-334-82-90-342-96-100-346-104-108-350-112-116-354-120-124-358-128-132-362-136-140-366-144-148-370-152-156-374-160-164-378-168-172-382-176-174-380-170-166-376-162-158-372-154-150-368-146-142-364-138-134-360-130-126-356-122-118-352-114-110-348-106-102-344-98-94-340-88-80-332-69-49-233(310)311)284-228(305)46-66-330-78-86-338-92-84-336-74-60-292(16)231(308)184-298(230(307)48-68-329-73-55-273-255(326)388-258(9,10)11)185-232(309)293(17)61-75-337-85-93-339-87-79-331-67-47-229(306)285-236(203(3)4)246(317)279-223(35-25-52-270-250(268)323)244(315)277-213-41-39-209(187-385-257(328)297(57-29-65-304)63-77-387-266-196-261(14)189-262(15,197-266)193-264(192-261,199-266)201-302-207(8)219(181-275-302)217-43-45-227(283-238(217)248(320)321)300-59-27-31-215-205(6)240(289-291-242(215)300)287-252-281-221-33-21-23-37-225(221)390-252)211(179-213)183-295(19)254(325)272-54-72-335-83-91-343-97-101-347-105-109-351-113-117-355-121-125-359-129-133-363-137-141-367-145-149-371-153-157-375-161-165-379-169-173-383-177-175-381-171-167-377-163-159-373-155-151-369-147-143-365-139-135-361-131-127-357-123-119-353-115-111-349-107-103-345-99-95-341-89-81-333-70-50-234(312)313/h20-23,32-33,36-45,178-181,202-203,222-223,235-236,303-304H,24-31,34-35,46-177,182-201H2,1-19H3,(H,271,324)(H,272,325)(H,273,326)(H,276,314)(H,277,315)(H,278,316)(H,279,317)(H,284,305)(H,285,306)(H,310,311)(H,312,313)(H,318,319)(H,320,321)(H3,267,269,322)(H3,268,270,323)(H,280,286,288)(H,281,287,289)/t222-,223-,235-,236-,259-,260+,261-,262+,263?,264?,265?,266?/m0/s1
InChIKeyVZMMSELFUPGTSQ-JXHNJLMYSA-N
XLogP16.91
TPSA1392.93 Ų
H-Bond Donors21
H-Bond Acceptors100
Rotatable Bonds240
Heavy Atoms390
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005572.67
LogP ≤ 516.91
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 10100

Analyze 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
CID 170356309
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(7R)-3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 170356394
[2-[[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[acetyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]methyl]-4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[[3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]-dimethylazanium
CID 167089072
2-[[(5S,7R)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(2-hydroxyethyl)-methylazanium
CID 175748969
3-[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]propyl-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]-(carboxymethyl)-methylazanium
CID 175748952
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3-[2-[2-(2-hydroxyethoxy)ethylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 155593409
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3-[2-(3-hydroxypropylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 155593840
6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5-(3-phosphonopropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 138640892
3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 122700331
3-[1-[[(5S,7R)-3-[2-[6-aminohexyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
CID 164864419
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(3R,5S)-3,5-dimethyl-7-[2-[methyl(6-oxoheptyl)amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 176767560
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]-3-carboxypropanoyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 160996659

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 175991149) is 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(OCCN(CCCO)C(=O)OCc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN(C)C(=O)CN(CC(=O)N(C)CCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc7ccc(COC(=O)N(CCCO)CCOC89CC%10(Cn%11ncc(-c%12ccc(N%13CCCc%14c%13nnc(Nc%13nc%15ccccc%15s%13)c%14C)nc%12C(=O)O)c%11C)C[C@@](C)(C8)C[C@](C)(C%10)C9)c(CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c7)C(C)C)C(=O)CCOCCNC(=O)OC(C)(C)C)C(C)C)cc6CN(C)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C[C@](C)(C3)C[C@](C)(C4)C5)c2C)c(C(=O)O)n1.
What is the InChIKey of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is VZMMSELFUPGTSQ-JXHNJLMYSA-N. The full InChI is InChI=1S/C266H430N36O86S2/c1-202(2)235(245(316)278-222(34-24-51-269-249(267)322)243(314)276-212-40-38-208(186-384-256(327)296(56-28-64-303)62-76-386-265-194-259(12)188-260(13,195-265)191-263(190-259,198-265)200-301-206(7)218(180-274-301)216-42-44-226(282-237(216)247(318)319)299-58-26-30-214-204(5)239(288-290-241(214)299)286-251-280-220-32-20-22-36-224(220)389-251)210(178-212)182-294(18)253(324)271-53-71-334-82-90-342-96-100-346-104-108-350-112-116-354-120-124-358-128-132-362-136-140-366-144-148-370-152-156-374-160-164-378-168-172-382-176-174-380-170-166-376-162-158-372-154-150-368-146-142-364-138-134-360-130-126-356-122-118-352-114-110-348-106-102-344-98-94-340-88-80-332-69-49-233(310)311)284-228(305)46-66-330-78-86-338-92-84-336-74-60-292(16)231(308)184-298(230(307)48-68-329-73-55-273-255(326)388-258(9,10)11)185-232(309)293(17)61-75-337-85-93-339-87-79-331-67-47-229(306)285-236(203(3)4)246(317)279-223(35-25-52-270-250(268)323)244(315)277-213-41-39-209(187-385-257(328)297(57-29-65-304)63-77-387-266-196-261(14)189-262(15,197-266)193-264(192-261,199-266)201-302-207(8)219(181-275-302)217-43-45-227(283-238(217)248(320)321)300-59-27-31-215-205(6)240(289-291-242(215)300)287-252-281-221-33-21-23-37-225(221)390-252)211(179-213)183-295(19)254(325)272-54-72-335-83-91-343-97-101-347-105-109-351-113-117-355-121-125-359-129-133-363-137-141-367-145-149-371-153-157-375-161-165-379-169-173-383-177-175-381-171-167-377-163-159-373-155-151-369-147-143-365-139-135-361-131-127-357-123-119-353-115-111-349-107-103-345-99-95-341-89-81-333-70-50-234(312)313/h20-23,32-33,36-45,178-181,202-203,222-223,235-236,303-304H,24-31,34-35,46-177,182-201H2,1-19H3,(H,271,324)(H,272,325)(H,273,326)(H,276,314)(H,277,315)(H,278,316)(H,279,317)(H,284,305)(H,285,306)(H,310,311)(H,312,313)(H,318,319)(H,320,321)(H3,267,269,322)(H3,268,270,323)(H,280,286,288)(H,281,287,289)/t222-,223-,235-,236-,259-,260+,261-,262+,263?,264?,265?,266?/m0/s1.
What are the key properties of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 5572.67 g/mol, XLogP of 16.91, 240 rotatable bonds, 21 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[(5S,7R)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[2-[[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[4-[[2-[[(5R,7S)-3-[[4-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-2-carboxy-3-pyridinyl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)carbamoyl]oxymethyl]-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]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyl]amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-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]methoxycarbonyl-(3-hydroxypropyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175991149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).