4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C273H382F4N46O76 — CID 169225579

IUPAC4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NCCCCC(NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)C(=O)NCCN(CCCN(CCNC(=O)C(CCCCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)C(CCCCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)Oc4c(F)c(F)cc(F)c4F)n3)CCOCCOCC2)nc(C(=O)O)c1)NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)C(CCCCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
InChIInChI=1S/C273H382F4N46O76/c274-221-180-222(275)252(277)253(251(221)276)399-273(366)234-37-16-25-212(293-234)188-315-82-114-381-146-162-389-122-90-319(91-123-390-163-147-382-115-83-315)192-216-167-200(175-238(297-216)268(356)357)41-49-246(327)281-57-8-4-29-226(305-250(331)53-45-204-171-220(301-242(179-204)272(364)365)196-323-98-130-397-160-144-379-112-80-314(81-113-380-145-161-398-131-99-323)187-211-24-15-36-233(292-211)264(348)349)257(335)285-61-67-307(66-60-284-256(334)225(304-249(330)52-44-203-170-219(300-241(178-203)271(362)363)195-322-96-128-395-158-142-377-110-78-313(79-111-378-143-159-396-129-97-322)186-210-23-14-35-232(291-210)263(346)347)28-3-7-56-280-245(326)48-40-199-166-215(296-237(174-199)267(354)355)191-318-88-120-387-152-136-371-104-72-310(73-105-372-137-153-388-121-89-318)183-207-20-11-32-229(288-207)260(340)341)63-17-62-306(64-58-282-254(332)223(302-247(328)50-42-201-168-217(298-239(176-201)269(358)359)193-320-92-124-391-154-138-373-106-74-311(75-107-374-139-155-392-125-93-320)184-208-21-12-33-230(289-208)261(342)343)26-1-5-54-278-243(324)46-38-197-164-213(294-235(172-197)265(350)351)189-316-84-116-383-148-132-367-100-68-308(69-101-368-133-149-384-117-85-316)181-205-18-9-30-227(286-205)258(336)337)65-59-283-255(333)224(303-248(329)51-43-202-169-218(299-240(177-202)270(360)361)194-321-94-126-393-156-140-375-108-76-312(77-109-376-141-157-394-127-95-321)185-209-22-13-34-231(290-209)262(344)345)27-2-6-55-279-244(325)47-39-198-165-214(295-236(173-198)266(352)353)190-317-86-118-385-150-134-369-102-70-309(71-103-370-135-151-386-119-87-317)182-206-19-10-31-228(287-206)259(338)339/h9-16,18-25,30-37,164-180,223-226H,1-8,17,26-29,38-163,181-196H2,(H,278,324)(H,279,325)(H,280,326)(H,281,327)(H,282,332)(H,283,333)(H,284,334)(H,285,335)(H,302,328)(H,303,329)(H,304,330)(H,305,331)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)
InChIKeyZOFGHBHFFQJOJC-UHFFFAOYSA-N
MW5600.30 g/mol
LogP9.24
Rot. Bonds117

About 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 169225579) has the molecular formula C273H382F4N46O76 and a molecular weight of 5600.30 g/mol. Its IUPAC name is 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
PubChem CID169225579
Molecular FormulaC273H382F4N46O76
Molecular Weight5600.30 g/mol
Exact Mass5596.74
IUPAC Name4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NCCCCC(NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)C(=O)NCCN(CCCN(CCNC(=O)C(CCCCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)C(CCCCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)Oc4c(F)c(F)cc(F)c4F)n3)CCOCCOCC2)nc(C(=O)O)c1)NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)C(CCCCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
InChIInChI=1S/C273H382F4N46O76/c274-221-180-222(275)252(277)253(251(221)276)399-273(366)234-37-16-25-212(293-234)188-315-82-114-381-146-162-389-122-90-319(91-123-390-163-147-382-115-83-315)192-216-167-200(175-238(297-216)268(356)357)41-49-246(327)281-57-8-4-29-226(305-250(331)53-45-204-171-220(301-242(179-204)272(364)365)196-323-98-130-397-160-144-379-112-80-314(81-113-380-145-161-398-131-99-323)187-211-24-15-36-233(292-211)264(348)349)257(335)285-61-67-307(66-60-284-256(334)225(304-249(330)52-44-203-170-219(300-241(178-203)271(362)363)195-322-96-128-395-158-142-377-110-78-313(79-111-378-143-159-396-129-97-322)186-210-23-14-35-232(291-210)263(346)347)28-3-7-56-280-245(326)48-40-199-166-215(296-237(174-199)267(354)355)191-318-88-120-387-152-136-371-104-72-310(73-105-372-137-153-388-121-89-318)183-207-20-11-32-229(288-207)260(340)341)63-17-62-306(64-58-282-254(332)223(302-247(328)50-42-201-168-217(298-239(176-201)269(358)359)193-320-92-124-391-154-138-373-106-74-311(75-107-374-139-155-392-125-93-320)184-208-21-12-33-230(289-208)261(342)343)26-1-5-54-278-243(324)46-38-197-164-213(294-235(172-197)265(350)351)189-316-84-116-383-148-132-367-100-68-308(69-101-368-133-149-384-117-85-316)181-205-18-9-30-227(286-205)258(336)337)65-59-283-255(333)224(303-248(329)51-43-202-169-218(299-240(177-202)270(360)361)194-321-94-126-393-156-140-375-108-76-312(77-109-376-141-157-394-127-95-321)185-209-22-13-34-231(290-209)262(344)345)27-2-6-55-279-244(325)47-39-198-165-214(295-236(173-198)266(352)353)190-317-86-118-385-150-134-369-102-70-309(71-103-370-135-151-386-119-87-317)182-206-19-10-31-228(287-206)259(338)339/h9-16,18-25,30-37,164-180,223-226H,1-8,17,26-29,38-163,181-196H2,(H,278,324)(H,279,325)(H,280,326)(H,281,327)(H,282,332)(H,283,333)(H,284,334)(H,285,335)(H,302,328)(H,303,329)(H,304,330)(H,305,331)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)
InChIKeyZOFGHBHFFQJOJC-UHFFFAOYSA-N
XLogP9.24
TPSA1494.92 Ų
H-Bond Donors27
H-Bond Acceptors95
Rotatable Bonds117
Heavy Atoms399
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005600.30
LogP ≤ 59.24
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1095

Analyze 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 169225579) is 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is O=C(CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NCCCCC(NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)C(=O)NCCN(CCCN(CCNC(=O)C(CCCCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)C(CCCCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)Oc4c(F)c(F)cc(F)c4F)n3)CCOCCOCC2)nc(C(=O)O)c1)NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)C(CCCCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1.
What is the InChIKey of 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is ZOFGHBHFFQJOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C273H382F4N46O76/c274-221-180-222(275)252(277)253(251(221)276)399-273(366)234-37-16-25-212(293-234)188-315-82-114-381-146-162-389-122-90-319(91-123-390-163-147-382-115-83-315)192-216-167-200(175-238(297-216)268(356)357)41-49-246(327)281-57-8-4-29-226(305-250(331)53-45-204-171-220(301-242(179-204)272(364)365)196-323-98-130-397-160-144-379-112-80-314(81-113-380-145-161-398-131-99-323)187-211-24-15-36-233(292-211)264(348)349)257(335)285-61-67-307(66-60-284-256(334)225(304-249(330)52-44-203-170-219(300-241(178-203)271(362)363)195-322-96-128-395-158-142-377-110-78-313(79-111-378-143-159-396-129-97-322)186-210-23-14-35-232(291-210)263(346)347)28-3-7-56-280-245(326)48-40-199-166-215(296-237(174-199)267(354)355)191-318-88-120-387-152-136-371-104-72-310(73-105-372-137-153-388-121-89-318)183-207-20-11-32-229(288-207)260(340)341)63-17-62-306(64-58-282-254(332)223(302-247(328)50-42-201-168-217(298-239(176-201)269(358)359)193-320-92-124-391-154-138-373-106-74-311(75-107-374-139-155-392-125-93-320)184-208-21-12-33-230(289-208)261(342)343)26-1-5-54-278-243(324)46-38-197-164-213(294-235(172-197)265(350)351)189-316-84-116-383-148-132-367-100-68-308(69-101-368-133-149-384-117-85-316)181-205-18-9-30-227(286-205)258(336)337)65-59-283-255(333)224(303-248(329)51-43-202-169-218(299-240(177-202)270(360)361)194-321-94-126-393-156-140-375-108-76-312(77-109-376-141-157-394-127-95-321)185-209-22-13-34-231(290-209)262(344)345)27-2-6-55-279-244(325)47-39-198-165-214(295-236(173-198)266(352)353)190-317-86-118-385-150-134-369-102-70-309(71-103-370-135-151-386-119-87-317)182-206-19-10-31-228(287-206)259(338)339/h9-16,18-25,30-37,164-180,223-226H,1-8,17,26-29,38-163,181-196H2,(H,278,324)(H,279,325)(H,280,326)(H,281,327)(H,282,332)(H,283,333)(H,284,334)(H,285,335)(H,302,328)(H,303,329)(H,304,330)(H,305,331)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365).
What are the key properties of 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 5600.30 g/mol, XLogP of 9.24, 117 rotatable bonds, 27 hydrogen bond donors, and 95 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-[2-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[3-[2-[2,6-bis[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoylamino]ethyl-[2-[[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]hexanoyl]amino]ethyl]amino]propyl]amino]ethylamino]-5-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 169225579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).