2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C269H399N73O73S4 — CID 123633621

About 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 123633621) has the molecular formula C269H399N73O73S4 and a molecular weight of 5951.86 g/mol. Its IUPAC name is 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 123633621
• Molecular Formula: C269H399N73O73S4
• Molecular Weight: 5951.86 g/mol
• Exact Mass: 5947.86
• IUPAC Name: 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: [H]/N=C(\N)CCCC[C@H]1NC(=O)CNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)C(CCC(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](Cc3ccccc3)CC2=O)NC(=O)C(CCC(=O)C(CCC(=O)CC(CCC(=O)NC(CCC(=O)NCCCC[C@H]2CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)CNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)NC(CCC(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(=O)CC(CCC(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N\[H])NC(=O)CNC(=O)[C@@H](C)CC(=O)[C@H](Cc3ccccc3)NC2=O)CC1=O
• InChI: InChI=1S/C269H399N73O73S4/c1-157-126-209(348)196(128-162-56-15-6-16-57-162)328-252(393)189(324-249(390)185(83-51-115-298-267(280)281)317-222(360)143-302-230(157)371)78-36-44-107-290-233(374)172(88-97-214(352)286-105-42-34-76-190-254(395)331-197(129-163-58-17-7-18-59-163)257(398)308-158(2)207(346)96-102-219(357)314-183(248(389)325-190)81-49-113-296-265(276)277)136-177(344)137-173(237(378)322-194(241(382)292-108-40-32-71-171-139-210(349)179(73-29-30-86-213(270)271)311-220(358)146-305-245(386)205(155-418(410,411)412)337-261(402)201(330-236(171)377)133-167-66-25-11-26-67-167)93-100-216(354)288-104-41-33-74-181-212(351)141-175(127-161-54-13-5-14-55-161)239(380)335-203(153-416(404,405)406)244(385)307-148-225(363)316-184(247(388)320-181)82-50-114-297-266(278)279)87-95-208(347)182(313-226(364)149-339-118-120-340(150-227(365)366)122-124-342(152-229(369)370)125-123-341(121-119-339)151-228(367)368)91-90-176(343)135-174(238(379)323-195(242(383)293-110-46-38-79-192-256(397)333-199(131-165-62-21-9-22-63-165)259(400)310-160(4)232(373)304-145-224(362)319-187(251(392)327-192)85-53-117-300-269(284)285)94-101-217(355)289-106-43-35-77-191-255(396)332-198(130-164-60-19-8-20-61-164)258(399)309-159(3)231(372)303-144-223(361)318-186(250(391)326-191)84-52-116-299-268(282)283)89-98-218(356)315-193(240(381)291-109-45-37-75-188-253(394)334-202(134-168-68-27-12-28-69-168)262(403)336-204(154-417(407,408)409)243(384)301-142-178(345)138-169(234(375)321-188)72-47-111-294-263(272)273)92-99-215(353)287-103-39-31-70-170-140-211(350)180(80-48-112-295-264(274)275)312-221(359)147-306-246(387)206(156-419(413,414)415)338-260(401)200(329-235(170)376)132-166-64-23-10-24-65-166/h5-28,54-69,157-160,169-175,179-206H,29-53,70-156H2,1-4H3,(H3,270,271)(H,286,352)(H,287,353)(H,288,354)(H,289,355)(H,290,374)(H,291,381)(H,292,382)(H,293,383)(H,301,384)(H,302,371)(H,303,372)(H,304,373)(H,305,386)(H,306,387)(H,307,385)(H,308,398)(H,309,399)(H,310,400)(H,311,358)(H,312,359)(H,313,364)(H,314,357)(H,315,356)(H,316,363)(H,317,360)(H,318,361)(H,319,362)(H,320,388)(H,321,375)(H,322,378)(H,323,379)(H,324,390)(H,325,389)(H,326,391)(H,327,392)(H,328,393)(H,329,376)(H,330,377)(H,331,395)(H,332,396)(H,333,397)(H,334,394)(H,335,380)(H,336,403)(H,337,402)(H,338,401)(H,365,366)(H,367,368)(H,369,370)(H4,272,273,294)(H4,274,275,295)(H4,276,277,296)(H4,278,279,297)(H4,280,281,298)(H4,282,283,299)(H4,284,285,300)(H,404,405,406)(H,407,408,409)(H,410,411,412)(H,413,414,415)/t157-,158+,159+,160+,169-,170-,171-,172?,173?,174?,175+,179+,180+,181+,182?,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193?,194?,195?,196-,197-,198-,199-,200-,201-,202-,203+,204+,205+,206+/m0/s1
• InChIKey: NDYKZJRVCJTCFD-WWARIIHCSA-N
• XLogP: -17.97
• TPSA: 2317.74 Ų
• H-Bond Donors: 76
• H-Bond Acceptors: 78
• Rotatable Bonds: 143
• Heavy Atoms: 419
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5951.86
LogP ≤ 5	-17.97
H-Bond Donors ≤ 5	76
H-Bond Acceptors ≤ 10	78

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 123633621) is 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [H]/N=C(\N)CCCC[C@H]1NC(=O)CNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(=O)C(CCC(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](Cc3ccccc3)CC2=O)NC(=O)C(CCC(=O)C(CCC(=O)CC(CCC(=O)NC(CCC(=O)NCCCC[C@H]2CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)CNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)NC(CCC(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC(=O)CC(CCC(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)NCCCC[C@H]2NC(=O)[C@@H](CCCN/C(N)=N\[H])NC(=O)CNC(=O)[C@@H](C)CC(=O)[C@H](Cc3ccccc3)NC2=O)CC1=O.

What is the InChIKey of 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NDYKZJRVCJTCFD-WWARIIHCSA-N. The full InChI is InChI=1S/C269H399N73O73S4/c1-157-126-209(348)196(128-162-56-15-6-16-57-162)328-252(393)189(324-249(390)185(83-51-115-298-267(280)281)317-222(360)143-302-230(157)371)78-36-44-107-290-233(374)172(88-97-214(352)286-105-42-34-76-190-254(395)331-197(129-163-58-17-7-18-59-163)257(398)308-158(2)207(346)96-102-219(357)314-183(248(389)325-190)81-49-113-296-265(276)277)136-177(344)137-173(237(378)322-194(241(382)292-108-40-32-71-171-139-210(349)179(73-29-30-86-213(270)271)311-220(358)146-305-245(386)205(155-418(410,411)412)337-261(402)201(330-236(171)377)133-167-66-25-11-26-67-167)93-100-216(354)288-104-41-33-74-181-212(351)141-175(127-161-54-13-5-14-55-161)239(380)335-203(153-416(404,405)406)244(385)307-148-225(363)316-184(247(388)320-181)82-50-114-297-266(278)279)87-95-208(347)182(313-226(364)149-339-118-120-340(150-227(365)366)122-124-342(152-229(369)370)125-123-341(121-119-339)151-228(367)368)91-90-176(343)135-174(238(379)323-195(242(383)293-110-46-38-79-192-256(397)333-199(131-165-62-21-9-22-63-165)259(400)310-160(4)232(373)304-145-224(362)319-187(251(392)327-192)85-53-117-300-269(284)285)94-101-217(355)289-106-43-35-77-191-255(396)332-198(130-164-60-19-8-20-61-164)258(399)309-159(3)231(372)303-144-223(361)318-186(250(391)326-191)84-52-116-299-268(282)283)89-98-218(356)315-193(240(381)291-109-45-37-75-188-253(394)334-202(134-168-68-27-12-28-69-168)262(403)336-204(154-417(407,408)409)243(384)301-142-178(345)138-169(234(375)321-188)72-47-111-294-263(272)273)92-99-215(353)287-103-39-31-70-170-140-211(350)180(80-48-112-295-264(274)275)312-221(359)147-306-246(387)206(156-419(413,414)415)338-260(401)200(329-235(170)376)132-166-64-23-10-24-65-166/h5-28,54-69,157-160,169-175,179-206H,29-53,70-156H2,1-4H3,(H3,270,271)(H,286,352)(H,287,353)(H,288,354)(H,289,355)(H,290,374)(H,291,381)(H,292,382)(H,293,383)(H,301,384)(H,302,371)(H,303,372)(H,304,373)(H,305,386)(H,306,387)(H,307,385)(H,308,398)(H,309,399)(H,310,400)(H,311,358)(H,312,359)(H,313,364)(H,314,357)(H,315,356)(H,316,363)(H,317,360)(H,318,361)(H,319,362)(H,320,388)(H,321,375)(H,322,378)(H,323,379)(H,324,390)(H,325,389)(H,326,391)(H,327,392)(H,328,393)(H,329,376)(H,330,377)(H,331,395)(H,332,396)(H,333,397)(H,334,394)(H,335,380)(H,336,403)(H,337,402)(H,338,401)(H,365,366)(H,367,368)(H,369,370)(H4,272,273,294)(H4,274,275,295)(H4,276,277,296)(H4,278,279,297)(H4,280,281,298)(H4,282,283,299)(H4,284,285,300)(H,404,405,406)(H,407,408,409)(H,410,411,412)(H,413,414,415)/t157-,158+,159+,160+,169-,170-,171-,172?,173?,174?,175+,179+,180+,181+,182?,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193?,194?,195?,196-,197-,198-,199-,200-,201-,202-,203+,204+,205+,206+/m0/s1.

What are the key properties of 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 5951.86 g/mol, XLogP of -17.97, 143 rotatable bonds, 76 hydrogen bond donors, and 78 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[13-[[1-[4-[(6S,9S,12S,15R)-15-(5-amino-5-iminopentyl)-9-benzyl-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-5-[4-[(2S,8R,11R,14R)-14-benzyl-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-2-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-11-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-20-[4-[(2R,5R,8S,11R)-8-benzyl-2-(3-carbamimidamidopropyl)-11-methyl-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]butylamino]-17-[4-[(3R,6R,12S,15S)-15-benzyl-6-(3-carbamimidamidopropyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylcarbamoyl]-1-[[1-[4-[(2R,5S,8S,14S)-5-benzyl-14-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-8-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-2-yl]butylamino]-5-[4-[(6S,9S,12S,15R)-9-benzyl-15-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-6-(sulfomethyl)-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-1,5-dioxopentan-2-yl]amino]-4-[[1,5-bis[4-[(2R,5S,8R,14R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-1,5-dioxopentan-2-yl]carbamoyl]-1,6,10,15,20-pentaoxoicosan-9-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 123633621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).