tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate

C302H472N64O67S18 — CID 58479124

IUPACtert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate
SMILESC=C(CCCNC(=O)CCC(CCC(=O)CCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCC/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(=C)NC(=O)OC(C)(C)C)(CCC(=O)NCCN/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)CCCCCn1cc(CCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)CCSSc2ccccn2)(CCC(=O)NCCCC(=O)CCSCSCc2ccccn2)CCC(=O)NCCCC(=O)CCSSc2ccccn2)(CCC(=O)NC(CCC(=O)NCCNC(=O)CCSSc2ccccn2)(CCC(=O)NCCNC(=O)CCSSc2ccccn2)CCC(=O)NCCNC(=O)CCSSc2ccccn2)CCC(=O)NC(CCC(=O)NCCNC(=O)CCSSc2ccccn2)(CCC(=O)NCCNC(=O)CCSSc2ccccn2)CCC(=O)NCCNC(=O)CCSSc2ccccn2)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C302H472N64O67S18/c1-209(342-263(402)418-279(3,4)5)80-74-164-305-220(373)102-133-296(132-99-214(368)84-78-169-336-257(346-267(406)422-283(15,16)17)347-268(407)423-284(18,19)20,136-105-223(376)308-168-79-87-219(344-265(404)420-281(9,10)11)345-266(405)421-282(12,13)14)205-217(371)100-137-297(151-118-245(398)360-299(139-106-224(377)310-171-170-303-210(2)343-264(403)419-280(6,7)8,146-113-231(384)317-184-189-337-258(348-269(408)424-285(21,22)23)349-270(409)425-286(24,25)26)147-114-232(385)318-185-190-338-259(350-271(410)426-287(27,28)29)351-272(411)427-288(30,31)32,152-119-246(399)363-302(148-115-233(386)319-186-191-339-260(352-273(412)428-289(33,34)35)353-274(413)429-290(36,37)38,149-116-234(387)320-187-192-340-261(354-275(414)430-291(39,40)41)355-276(415)431-292(42,43)44)150-117-235(388)321-188-193-341-262(356-277(416)432-293(45,46)47)357-278(417)433-294(48,49)50)358-243(396)88-52-51-73-194-366-206-211(364-365-366)81-53-54-89-244(397)359-298(153-120-247(400)361-300(140-107-225(378)311-172-178-322-237(390)125-198-438-446-251-92-58-67-158-330-251,141-108-226(379)312-173-179-323-238(391)126-199-439-447-252-93-59-68-159-331-252)142-109-227(380)313-174-180-324-239(392)127-200-440-448-253-94-60-69-160-332-253,154-121-248(401)362-301(143-110-228(381)314-175-181-325-240(393)128-201-441-449-254-95-61-70-161-333-254,144-111-229(382)315-176-182-326-241(394)129-202-442-450-255-96-62-71-162-334-255)145-112-230(383)316-177-183-327-242(395)130-203-443-451-256-97-63-72-163-335-256)138-101-218(372)204-295(131-98-213(367)83-75-167-309-236(389)124-197-437-445-250-91-57-66-157-329-250,135-104-222(375)307-166-77-86-216(370)123-196-436-444-249-90-56-65-156-328-249)134-103-221(374)306-165-76-85-215(369)122-195-434-208-435-207-212-82-55-64-155-304-212/h55-72,82,90-97,155-163,206,303H,1-2,51-54,73-81,83-89,98-154,164-205,207-208H2,3-50H3,(H,305,373)(H,306,374)(H,307,375)(H,308,376)(H,309,389)(H,310,377)(H,311,378)(H,312,379)(H,313,380)(H,314,381)(H,315,382)(H,316,383)(H,317,384)(H,318,385)(H,319,386)(H,320,387)(H,321,388)(H,322,390)(H,323,391)(H,324,392)(H,325,393)(H,326,394)(H,327,395)(H,342,402)(H,343,403)(H,358,396)(H,359,397)(H,360,398)(H,361,400)(H,362,401)(H,363,399)(H,344,345,404,405)(H2,336,346,347,406,407)(H2,337,348,349,408,409)(H2,338,350,351,410,411)(H2,339,352,353,412,413)(H2,340,354,355,414,415)(H2,341,356,357,416,417)
InChIKeyGGHCITNUWFYLES-UHFFFAOYSA-N
MW6648.69 g/mol
LogP38.06
Rot. Bonds203

About tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate

tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate (PubChem CID 58479124) has the molecular formula C302H472N64O67S18 and a molecular weight of 6648.69 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate
PubChem CID58479124
Molecular FormulaC302H472N64O67S18
Molecular Weight6648.69 g/mol
Exact Mass6643.05
IUPAC Nametert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate
SMILESC=C(CCCNC(=O)CCC(CCC(=O)CCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCC/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(=C)NC(=O)OC(C)(C)C)(CCC(=O)NCCN/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)CCCCCn1cc(CCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)CCSSc2ccccn2)(CCC(=O)NCCCC(=O)CCSCSCc2ccccn2)CCC(=O)NCCCC(=O)CCSSc2ccccn2)(CCC(=O)NC(CCC(=O)NCCNC(=O)CCSSc2ccccn2)(CCC(=O)NCCNC(=O)CCSSc2ccccn2)CCC(=O)NCCNC(=O)CCSSc2ccccn2)CCC(=O)NC(CCC(=O)NCCNC(=O)CCSSc2ccccn2)(CCC(=O)NCCNC(=O)CCSSc2ccccn2)CCC(=O)NCCNC(=O)CCSSc2ccccn2)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C302H472N64O67S18/c1-209(342-263(402)418-279(3,4)5)80-74-164-305-220(373)102-133-296(132-99-214(368)84-78-169-336-257(346-267(406)422-283(15,16)17)347-268(407)423-284(18,19)20,136-105-223(376)308-168-79-87-219(344-265(404)420-281(9,10)11)345-266(405)421-282(12,13)14)205-217(371)100-137-297(151-118-245(398)360-299(139-106-224(377)310-171-170-303-210(2)343-264(403)419-280(6,7)8,146-113-231(384)317-184-189-337-258(348-269(408)424-285(21,22)23)349-270(409)425-286(24,25)26)147-114-232(385)318-185-190-338-259(350-271(410)426-287(27,28)29)351-272(411)427-288(30,31)32,152-119-246(399)363-302(148-115-233(386)319-186-191-339-260(352-273(412)428-289(33,34)35)353-274(413)429-290(36,37)38,149-116-234(387)320-187-192-340-261(354-275(414)430-291(39,40)41)355-276(415)431-292(42,43)44)150-117-235(388)321-188-193-341-262(356-277(416)432-293(45,46)47)357-278(417)433-294(48,49)50)358-243(396)88-52-51-73-194-366-206-211(364-365-366)81-53-54-89-244(397)359-298(153-120-247(400)361-300(140-107-225(378)311-172-178-322-237(390)125-198-438-446-251-92-58-67-158-330-251,141-108-226(379)312-173-179-323-238(391)126-199-439-447-252-93-59-68-159-331-252)142-109-227(380)313-174-180-324-239(392)127-200-440-448-253-94-60-69-160-332-253,154-121-248(401)362-301(143-110-228(381)314-175-181-325-240(393)128-201-441-449-254-95-61-70-161-333-254,144-111-229(382)315-176-182-326-241(394)129-202-442-450-255-96-62-71-162-334-255)145-112-230(383)316-177-183-327-242(395)130-203-443-451-256-97-63-72-163-335-256)138-101-218(372)204-295(131-98-213(367)83-75-167-309-236(389)124-197-437-445-250-91-57-66-157-329-250,135-104-222(375)307-166-77-86-216(370)123-196-436-444-249-90-56-65-156-328-249)134-103-221(374)306-165-76-85-215(369)122-195-434-208-435-207-212-82-55-64-155-304-212/h55-72,82,90-97,155-163,206,303H,1-2,51-54,73-81,83-89,98-154,164-205,207-208H2,3-50H3,(H,305,373)(H,306,374)(H,307,375)(H,308,376)(H,309,389)(H,310,377)(H,311,378)(H,312,379)(H,313,380)(H,314,381)(H,315,382)(H,316,383)(H,317,384)(H,318,385)(H,319,386)(H,320,387)(H,321,388)(H,322,390)(H,323,391)(H,324,392)(H,325,393)(H,326,394)(H,327,395)(H,342,402)(H,343,403)(H,358,396)(H,359,397)(H,360,398)(H,361,400)(H,362,401)(H,363,399)(H,344,345,404,405)(H2,336,346,347,406,407)(H2,337,348,349,408,409)(H2,338,350,351,410,411)(H2,339,352,353,412,413)(H2,340,354,355,414,415)(H2,341,356,357,416,417)
InChIKeyGGHCITNUWFYLES-UHFFFAOYSA-N
XLogP38.06
TPSA1792.84 Ų
H-Bond Donors45
H-Bond Acceptors98
Rotatable Bonds203
Heavy Atoms451
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006648.69
LogP ≤ 538.06
H-Bond Donors ≤ 545
H-Bond Acceptors ≤ 1098

Analyze tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate (CID 58479124) is tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate is C=C(CCCNC(=O)CCC(CCC(=O)CCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCC/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(=C)NC(=O)OC(C)(C)C)(CCC(=O)NCCN/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)CCCCCn1cc(CCCCC(=O)NC(CCC(=O)CC(CCC(=O)CCCNC(=O)CCSSc2ccccn2)(CCC(=O)NCCCC(=O)CCSCSCc2ccccn2)CCC(=O)NCCCC(=O)CCSSc2ccccn2)(CCC(=O)NC(CCC(=O)NCCNC(=O)CCSSc2ccccn2)(CCC(=O)NCCNC(=O)CCSSc2ccccn2)CCC(=O)NCCNC(=O)CCSSc2ccccn2)CCC(=O)NC(CCC(=O)NCCNC(=O)CCSSc2ccccn2)(CCC(=O)NCCNC(=O)CCSSc2ccccn2)CCC(=O)NCCNC(=O)CCSSc2ccccn2)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate?
The InChIKey is GGHCITNUWFYLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C302H472N64O67S18/c1-209(342-263(402)418-279(3,4)5)80-74-164-305-220(373)102-133-296(132-99-214(368)84-78-169-336-257(346-267(406)422-283(15,16)17)347-268(407)423-284(18,19)20,136-105-223(376)308-168-79-87-219(344-265(404)420-281(9,10)11)345-266(405)421-282(12,13)14)205-217(371)100-137-297(151-118-245(398)360-299(139-106-224(377)310-171-170-303-210(2)343-264(403)419-280(6,7)8,146-113-231(384)317-184-189-337-258(348-269(408)424-285(21,22)23)349-270(409)425-286(24,25)26)147-114-232(385)318-185-190-338-259(350-271(410)426-287(27,28)29)351-272(411)427-288(30,31)32,152-119-246(399)363-302(148-115-233(386)319-186-191-339-260(352-273(412)428-289(33,34)35)353-274(413)429-290(36,37)38,149-116-234(387)320-187-192-340-261(354-275(414)430-291(39,40)41)355-276(415)431-292(42,43)44)150-117-235(388)321-188-193-341-262(356-277(416)432-293(45,46)47)357-278(417)433-294(48,49)50)358-243(396)88-52-51-73-194-366-206-211(364-365-366)81-53-54-89-244(397)359-298(153-120-247(400)361-300(140-107-225(378)311-172-178-322-237(390)125-198-438-446-251-92-58-67-158-330-251,141-108-226(379)312-173-179-323-238(391)126-199-439-447-252-93-59-68-159-331-252)142-109-227(380)313-174-180-324-239(392)127-200-440-448-253-94-60-69-160-332-253,154-121-248(401)362-301(143-110-228(381)314-175-181-325-240(393)128-201-441-449-254-95-61-70-161-333-254,144-111-229(382)315-176-182-326-241(394)129-202-442-450-255-96-62-71-162-334-255)145-112-230(383)316-177-183-327-242(395)130-203-443-451-256-97-63-72-163-335-256)138-101-218(372)204-295(131-98-213(367)83-75-167-309-236(389)124-197-437-445-250-91-57-66-157-329-250,135-104-222(375)307-166-77-86-216(370)123-196-436-444-249-90-56-65-156-328-249)134-103-221(374)306-165-76-85-215(369)122-195-434-208-435-207-212-82-55-64-155-304-212/h55-72,82,90-97,155-163,206,303H,1-2,51-54,73-81,83-89,98-154,164-205,207-208H2,3-50H3,(H,305,373)(H,306,374)(H,307,375)(H,308,376)(H,309,389)(H,310,377)(H,311,378)(H,312,379)(H,313,380)(H,314,381)(H,315,382)(H,316,383)(H,317,384)(H,318,385)(H,319,386)(H,320,387)(H,321,388)(H,322,390)(H,323,391)(H,324,392)(H,325,393)(H,326,394)(H,327,395)(H,342,402)(H,343,403)(H,358,396)(H,359,397)(H,360,398)(H,361,400)(H,362,401)(H,363,399)(H,344,345,404,405)(H2,336,346,347,406,407)(H2,337,348,349,408,409)(H2,338,350,351,410,411)(H2,339,352,353,412,413)(H2,340,354,355,414,415)(H2,341,356,357,416,417).
What are the key properties of tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate?
tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate has a molecular weight of 6648.69 g/mol, XLogP of 38.06, 203 rotatable bonds, 45 hydrogen bond donors, and 98 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[4-[[4-[3-[[1,7-bis[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-15-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-4-[6-[4-[5-[[1-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-4-[3-[[1,7-dioxo-4-[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-1,7-bis[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]heptan-4-yl]amino]-3-oxopropyl]-1,7,12-trioxo-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-yldisulfanyl)hexyl]amino]propyl]-9-[3-oxo-3-[[4-oxo-6-(pyridin-2-ylmethylsulfanylmethylsulfanyl)hexyl]amino]propyl]-15-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentadecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-9-[3-[[(4Z)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-3-oxopropyl]-9-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enylamino]-3-oxopropyl]-7,12-dioxopentadecanoyl]amino]-7-[2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethylamino]ethenyl]carbamate is sourced from PubChem (CID 58479124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).