2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane

C272H433Gd6N66O90S3+4 — CID 162271018

About 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane

2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane (PubChem CID 162271018) has the molecular formula C272H433Gd6N66O90S3+4 and a molecular weight of 7107.53 g/mol. Its IUPAC name is 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane.

Molecular Properties

• Compound Name: 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane
• PubChem CID: 162271018
• Molecular Formula: C272H433Gd6N66O90S3+4
• Molecular Weight: 7107.53 g/mol
• Exact Mass: 7107.59
• IUPAC Name: 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane
• SMILES: C.[Gd+3].[Gd].[Gd].[Gd].[Gd].[Gd].[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCSC2CC(=O)N(CCC(=O)NCCCC[C@H](NC(=O)CCC(C(=O)O)N3CCN(C(CCC(=O)N[C@@H](CCCCCC(=O)CCN4C(=O)CC(SCCC(=O)NCCCC[C@@H]5NC(=O)[C@@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)[C@H](CCCN/C(N)=N/[H])NC5=O)C4=O)C(=O)N(CCCCC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)CCN(C(CCC(=O)N[C@@H](CCCCNC(=O)CCN4C(=O)CC(SCCC(=O)NCCCC[C@@H]5NC(=O)[C@@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(C)=N/[H])NC5=O)C4=O)C(=O)N(CCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CCCNC(=O)CN4CCN(CC(=O)O)CC[N+](C)(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)CC3)C(=O)N(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C2=O)CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C271H428N66O90S3.CH4.6Gd/c1-179(272)277-70-21-37-191-254(408)290-154-222(355)296-202(149-233(368)369)261(415)304-199(145-182-43-49-187(341)50-44-182)258(412)301-193(256(410)299-191)32-10-16-69-282-216(349)64-142-430-210-152-230(363)336(267(210)421)85-61-213(346)279-67-18-12-35-196(264(418)333(81-25-75-286-226(359)159-309-94-106-319(169-242(386)387)116-126-325(175-248(398)399)127-117-320(107-95-309)170-243(388)389)82-26-76-287-227(360)160-310-96-128-326(176-249(400)401)136-138-337(2,178-251(404)405)139-137-327(129-97-310)177-250(402)403)293-219(352)57-53-205(270(426)427)330-133-131-328(203(268(422)423)51-55-217(350)291-194(262(416)331(77-19-13-29-188(342)155-305-86-98-311(161-234(370)371)108-118-321(171-244(390)391)119-109-312(99-87-305)162-235(372)373)78-22-72-283-223(356)156-306-88-100-313(163-236(374)375)110-120-322(172-245(392)393)121-111-314(101-89-306)164-237(376)377)33-5-3-4-28-184(338)59-83-334-228(361)150-208(265(334)419)428-140-63-215(348)281-68-15-9-31-192-255(409)297-189(36-20-71-288-271(275)276)206(343)54-58-220(353)294-200(147-231(364)365)260(414)303-198(257(411)300-192)144-181-41-47-186(340)48-42-181)130-132-329(134-135-330)204(269(424)425)52-56-218(351)292-195(263(417)332(79-23-73-284-224(357)157-307-90-102-315(165-238(378)379)112-122-323(173-246(394)395)123-113-316(103-91-307)166-239(380)381)80-24-74-285-225(358)158-308-92-104-317(167-240(382)383)114-124-324(174-247(396)397)125-115-318(105-93-308)168-241(384)385)34-11-17-66-278-212(345)60-84-335-229(362)151-209(266(335)420)429-141-62-214(347)280-65-14-8-27-183-146-207(344)197(143-180-39-45-185(339)46-40-180)302-259(413)201(148-232(366)367)295-221(354)153-289-253(407)190(298-252(183)406)30-6-7-38-211(273)274;;;;;;;/h39-50,183,189-205,208-210H,3-38,51-178H2,1-2H3,(H61-,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,339,340,341,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,422,423,424,425,426,427);1H4;;;;;;/q;;;;;;;+3/p+1/t183-,189+,190+,191+,192+,193+,194+,195+,196+,197-,198-,199-,200+,201+,202+,203?,204?,205?,208?,209?,210?;;;;;;;/m1......./s1
• InChIKey: RWEQGURBNJUDRG-SPMXXPCOSA-O
• XLogP: -19.75
• TPSA: 2185.73 Ų
• H-Bond Donors: 60
• H-Bond Acceptors: 98
• Rotatable Bonds: 171
• Heavy Atoms: 437
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	7107.53
LogP ≤ 5	-19.75
H-Bond Donors ≤ 5	60
H-Bond Acceptors ≤ 10	98

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane?

The IUPAC name of 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane (CID 162271018) is 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane.

What is the SMILES notation for 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane?

The canonical SMILES for 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane is C.[Gd+3].[Gd].[Gd].[Gd].[Gd].[Gd].[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCSC2CC(=O)N(CCC(=O)NCCCC[C@H](NC(=O)CCC(C(=O)O)N3CCN(C(CCC(=O)N[C@@H](CCCCCC(=O)CCN4C(=O)CC(SCCC(=O)NCCCC[C@@H]5NC(=O)[C@@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)[C@H](CCCN/C(N)=N/[H])NC5=O)C4=O)C(=O)N(CCCCC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)CCN(C(CCC(=O)N[C@@H](CCCCNC(=O)CCN4C(=O)CC(SCCC(=O)NCCCC[C@@H]5NC(=O)[C@@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(C)=N/[H])NC5=O)C4=O)C(=O)N(CCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CCCNC(=O)CN4CCN(CC(=O)O)CC[N+](C)(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)CC3)C(=O)N(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C2=O)CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane?

The InChIKey is RWEQGURBNJUDRG-SPMXXPCOSA-O. The full InChI is InChI=1S/C271H428N66O90S3.CH4.6Gd/c1-179(272)277-70-21-37-191-254(408)290-154-222(355)296-202(149-233(368)369)261(415)304-199(145-182-43-49-187(341)50-44-182)258(412)301-193(256(410)299-191)32-10-16-69-282-216(349)64-142-430-210-152-230(363)336(267(210)421)85-61-213(346)279-67-18-12-35-196(264(418)333(81-25-75-286-226(359)159-309-94-106-319(169-242(386)387)116-126-325(175-248(398)399)127-117-320(107-95-309)170-243(388)389)82-26-76-287-227(360)160-310-96-128-326(176-249(400)401)136-138-337(2,178-251(404)405)139-137-327(129-97-310)177-250(402)403)293-219(352)57-53-205(270(426)427)330-133-131-328(203(268(422)423)51-55-217(350)291-194(262(416)331(77-19-13-29-188(342)155-305-86-98-311(161-234(370)371)108-118-321(171-244(390)391)119-109-312(99-87-305)162-235(372)373)78-22-72-283-223(356)156-306-88-100-313(163-236(374)375)110-120-322(172-245(392)393)121-111-314(101-89-306)164-237(376)377)33-5-3-4-28-184(338)59-83-334-228(361)150-208(265(334)419)428-140-63-215(348)281-68-15-9-31-192-255(409)297-189(36-20-71-288-271(275)276)206(343)54-58-220(353)294-200(147-231(364)365)260(414)303-198(257(411)300-192)144-181-41-47-186(340)48-42-181)130-132-329(134-135-330)204(269(424)425)52-56-218(351)292-195(263(417)332(79-23-73-284-224(357)157-307-90-102-315(165-238(378)379)112-122-323(173-246(394)395)123-113-316(103-91-307)166-239(380)381)80-24-74-285-225(358)158-308-92-104-317(167-240(382)383)114-124-324(174-247(396)397)125-115-318(105-93-308)168-241(384)385)34-11-17-66-278-212(345)60-84-335-229(362)151-209(266(335)420)429-141-62-214(347)280-65-14-8-27-183-146-207(344)197(143-180-39-45-185(339)46-40-180)302-259(413)201(148-232(366)367)295-221(354)153-289-253(407)190(298-252(183)406)30-6-7-38-211(273)274;;;;;;;/h39-50,183,189-205,208-210H,3-38,51-178H2,1-2H3,(H61-,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,339,340,341,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,422,423,424,425,426,427);1H4;;;;;;/q;;;;;;;+3/p+1/t183-,189+,190+,191+,192+,193+,194+,195+,196+,197-,198-,199-,200+,201+,202+,203?,204?,205?,208?,209?,210?;;;;;;;/m1......./s1.

What are the key properties of 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane?

2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane has a molecular weight of 7107.53 g/mol, XLogP of -19.75, 171 rotatable bonds, 60 hydrogen bond donors, and 98 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane is sourced from PubChem (CID 162271018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).