2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium

C302H476N71O71S18+ — CID 91802520

IUPAC2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium
SMILESCC(C)(C)OC(=O)N=C(CCCNC(=O)CCC(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCC[N+](=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)CCCCCn1cc(CCCCC(=O)NC(CCC(=O)CC(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)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/C302H475N71O71S18/c1-277(2,3)427-259(409)346-209(347-260(410)428-278(4,5)6)80-78-158-303-210(376)94-125-295(129-98-214(380)313-177-184-339-252(348-261(411)429-279(7,8)9)349-262(412)430-280(10,11)12,130-99-215(381)314-178-185-340-253(350-263(413)431-281(13,14)15)351-264(414)432-282(16,17)18)203-207(374)92-131-297(146-113-242(408)367-302(144-111-227(393)329-191-193-373(369-275(425)443-293(49,50)51)370-276(426)444-294(52,53)54,142-109-225(391)318-182-189-344-257(358-271(421)439-289(37,38)39)359-272(422)440-290(40,41)42)143-110-226(392)319-183-190-345-258(360-273(423)441-291(43,44)45)361-274(424)442-292(46,47)48,145-112-239(405)366-301(139-106-222(388)315-179-186-341-254(352-265(415)433-283(19,20)21)353-266(416)434-284(22,23)24,140-107-223(389)316-180-187-342-255(354-267(417)435-285(25,26)27)355-268(418)436-286(28,29)30)141-108-224(390)317-181-188-343-256(356-269(419)437-287(31,32)33)357-270(420)438-288(34,35)36)362-237(403)81-56-55-77-192-372-205-206(368-371-372)79-57-58-82-238(404)363-298(132-93-208(375)204-296(126-95-211(377)304-159-168-320-228(394)116-194-445-454-243-83-59-68-149-330-243,127-96-212(378)305-160-169-321-229(395)117-195-446-455-244-84-60-69-150-331-244)128-97-213(379)306-161-170-322-230(396)118-196-447-456-245-85-61-70-151-332-245,147-114-240(406)364-299(133-100-216(382)307-162-171-323-231(397)119-197-448-457-246-86-62-71-152-333-246,134-101-217(383)308-163-172-324-232(398)120-198-449-458-247-87-63-72-153-334-247)135-102-218(384)309-164-173-325-233(399)121-199-450-459-248-88-64-73-154-335-248)148-115-241(407)365-300(136-103-219(385)310-165-174-326-234(400)122-200-451-460-249-89-65-74-155-336-249,137-104-220(386)311-166-175-327-235(401)123-201-452-461-250-90-66-75-156-337-250)138-105-221(387)312-167-176-328-236(402)124-202-453-462-251-91-67-76-157-338-251/h59-76,83-91,149-157,205H,55-58,77-82,92-148,158-204H2,1-54H3,(H48-,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,369,370,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426)/p+1
InChIKeyMPHZQGFSJRJPAK-UHFFFAOYSA-O
MW6814.76 g/mol
LogP33.78
Rot. Bonds194

About 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium

2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium (PubChem CID 91802520) has the molecular formula C302H476N71O71S18+ and a molecular weight of 6814.76 g/mol. Its IUPAC name is 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium.

Molecular Properties

Compound Name2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium
PubChem CID91802520
Molecular FormulaC302H476N71O71S18+
Molecular Weight6814.76 g/mol
Exact Mass6809.08
IUPAC Name2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium
SMILESCC(C)(C)OC(=O)N=C(CCCNC(=O)CCC(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCC[N+](=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)CCCCCn1cc(CCCCC(=O)NC(CCC(=O)CC(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)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/C302H475N71O71S18/c1-277(2,3)427-259(409)346-209(347-260(410)428-278(4,5)6)80-78-158-303-210(376)94-125-295(129-98-214(380)313-177-184-339-252(348-261(411)429-279(7,8)9)349-262(412)430-280(10,11)12,130-99-215(381)314-178-185-340-253(350-263(413)431-281(13,14)15)351-264(414)432-282(16,17)18)203-207(374)92-131-297(146-113-242(408)367-302(144-111-227(393)329-191-193-373(369-275(425)443-293(49,50)51)370-276(426)444-294(52,53)54,142-109-225(391)318-182-189-344-257(358-271(421)439-289(37,38)39)359-272(422)440-290(40,41)42)143-110-226(392)319-183-190-345-258(360-273(423)441-291(43,44)45)361-274(424)442-292(46,47)48,145-112-239(405)366-301(139-106-222(388)315-179-186-341-254(352-265(415)433-283(19,20)21)353-266(416)434-284(22,23)24,140-107-223(389)316-180-187-342-255(354-267(417)435-285(25,26)27)355-268(418)436-286(28,29)30)141-108-224(390)317-181-188-343-256(356-269(419)437-287(31,32)33)357-270(420)438-288(34,35)36)362-237(403)81-56-55-77-192-372-205-206(368-371-372)79-57-58-82-238(404)363-298(132-93-208(375)204-296(126-95-211(377)304-159-168-320-228(394)116-194-445-454-243-83-59-68-149-330-243,127-96-212(378)305-160-169-321-229(395)117-195-446-455-244-84-60-69-150-331-244)128-97-213(379)306-161-170-322-230(396)118-196-447-456-245-85-61-70-151-332-245,147-114-240(406)364-299(133-100-216(382)307-162-171-323-231(397)119-197-448-457-246-86-62-71-152-333-246,134-101-217(383)308-163-172-324-232(398)120-198-449-458-247-87-63-72-153-334-247)135-102-218(384)309-164-173-325-233(399)121-199-450-459-248-88-64-73-154-335-248)148-115-241(407)365-300(136-103-219(385)310-165-174-326-234(400)122-200-451-460-249-89-65-74-155-336-249,137-104-220(386)311-166-175-327-235(401)123-201-452-461-250-90-66-75-156-337-250)138-105-221(387)312-167-176-328-236(402)124-202-453-462-251-91-67-76-157-338-251/h59-76,83-91,149-157,205H,55-58,77-82,92-148,158-204H2,1-54H3,(H48-,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,369,370,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426)/p+1
InChIKeyMPHZQGFSJRJPAK-UHFFFAOYSA-O
XLogP33.78
TPSA1921.29 Ų
H-Bond Donors49
H-Bond Acceptors101
Rotatable Bonds194
Heavy Atoms462
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006814.76
LogP ≤ 533.78
H-Bond Donors ≤ 549
H-Bond Acceptors ≤ 10101

Analyze 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium?
The IUPAC name of 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium (CID 91802520) is 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium.
What is the SMILES notation for 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium?
The canonical SMILES for 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium is CC(C)(C)OC(=O)N=C(CCCNC(=O)CCC(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(CCC(=O)NCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)NCC[N+](=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)CCCCCn1cc(CCCCC(=O)NC(CCC(=O)CC(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)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 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium?
The InChIKey is MPHZQGFSJRJPAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C302H475N71O71S18/c1-277(2,3)427-259(409)346-209(347-260(410)428-278(4,5)6)80-78-158-303-210(376)94-125-295(129-98-214(380)313-177-184-339-252(348-261(411)429-279(7,8)9)349-262(412)430-280(10,11)12,130-99-215(381)314-178-185-340-253(350-263(413)431-281(13,14)15)351-264(414)432-282(16,17)18)203-207(374)92-131-297(146-113-242(408)367-302(144-111-227(393)329-191-193-373(369-275(425)443-293(49,50)51)370-276(426)444-294(52,53)54,142-109-225(391)318-182-189-344-257(358-271(421)439-289(37,38)39)359-272(422)440-290(40,41)42)143-110-226(392)319-183-190-345-258(360-273(423)441-291(43,44)45)361-274(424)442-292(46,47)48,145-112-239(405)366-301(139-106-222(388)315-179-186-341-254(352-265(415)433-283(19,20)21)353-266(416)434-284(22,23)24,140-107-223(389)316-180-187-342-255(354-267(417)435-285(25,26)27)355-268(418)436-286(28,29)30)141-108-224(390)317-181-188-343-256(356-269(419)437-287(31,32)33)357-270(420)438-288(34,35)36)362-237(403)81-56-55-77-192-372-205-206(368-371-372)79-57-58-82-238(404)363-298(132-93-208(375)204-296(126-95-211(377)304-159-168-320-228(394)116-194-445-454-243-83-59-68-149-330-243,127-96-212(378)305-160-169-321-229(395)117-195-446-455-244-84-60-69-150-331-244)128-97-213(379)306-161-170-322-230(396)118-196-447-456-245-85-61-70-151-332-245,147-114-240(406)364-299(133-100-216(382)307-162-171-323-231(397)119-197-448-457-246-86-62-71-152-333-246,134-101-217(383)308-163-172-324-232(398)120-198-449-458-247-87-63-72-153-334-247)135-102-218(384)309-164-173-325-233(399)121-199-450-459-248-88-64-73-154-335-248)148-115-241(407)365-300(136-103-219(385)310-165-174-326-234(400)122-200-451-460-249-89-65-74-155-336-249,137-104-220(386)311-166-175-327-235(401)123-201-452-461-250-90-66-75-156-337-250)138-105-221(387)312-167-176-328-236(402)124-202-453-462-251-91-67-76-157-338-251/h59-76,83-91,149-157,205H,55-58,77-82,92-148,158-204H2,1-54H3,(H48-,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,369,370,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426)/p+1.
What are the key properties of 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium?
2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium has a molecular weight of 6814.76 g/mol, XLogP of 33.78, 194 rotatable bonds, 49 hydrogen bond donors, and 101 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[3-[[1,7-bis[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-9,9-bis[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-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-9,9-bis[3-oxo-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]propyl]-12-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethylamino]dodecan-4-yl]amino]-5-oxopentyl]triazol-1-yl]hexanoylamino]-12-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]butyl]amino]-7,12-dioxododecanoyl]amino]-7-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-methylpropan-2-yl)oxycarbonylimino]azanium is sourced from PubChem (CID 91802520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).