4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid

C288H386N74O80S20 — CID 167578333

IUPAC4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid
SMILESCC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)CCCC(=O)CCN(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(C)=O)C(=O)CN1C(=O)/C=C/SCS/C=C/C(=O)N1CC(=O)N(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(C)=O)CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(C)=O.CC(CCC(=O)CC(CC(=O)CC(CC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)CCCC(=O)CCN(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CC(CC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O)C(=O)CN1C(=O)/C=C/SCS/C=C/C(=O)N1CC(=O)N(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CC(NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O)CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CC(NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C193H244N38O56S10.C95H142N36O24S10/c1-190(124-41-57-144(236)58-42-124,125-43-59-145(237)60-44-125)83-73-152(244)97-118(174(264)265)99-154(246)101-120(176(268)269)105-166(256)198-132(21-5-9-87-226-111-136(208-220-226)29-17-37-160(250)204-182-212-216-186(290-182)294(194,280)281)25-13-33-140(232)77-91-224(92-78-141(233)34-14-26-133(22-6-10-88-227-112-137(209-221-227)30-18-38-161(251)205-183-213-217-187(291-183)295(195,282)283)199-167(257)106-121(177(270)271)102-155(247)100-119(175(266)267)98-153(245)74-84-191(2,126-45-61-146(238)62-46-126)127-47-63-147(239)64-48-127)172(262)115-230-170(260)81-95-288-117-289-96-82-171(261)231(230)116-173(263)225(93-79-142(234)35-15-27-134(23-7-11-89-228-113-138(210-222-228)31-19-39-162(252)206-184-214-218-188(292-184)296(196,284)285)200-168(258)107-122(178(272)273)103-156(248)109-158(180(276)277)202-164(254)75-85-192(3,128-49-65-148(240)66-50-128)129-51-67-149(241)68-52-129)94-80-143(235)36-16-28-135(24-8-12-90-229-114-139(211-223-229)32-20-40-163(253)207-185-215-219-189(293-185)297(197,286)287)201-169(259)108-123(179(274)275)104-157(249)110-159(181(278)279)203-165(255)76-86-193(4,130-53-69-150(242)70-54-130)131-55-71-151(243)72-56-131;1-64(132)100-68(21-5-9-47-126-57-72(108-120-126)29-17-37-80(140)104-88-112-116-92(158-88)162(96,148)149)25-13-33-76(136)41-51-124(52-42-77(137)34-14-26-69(101-65(2)133)22-6-10-48-127-58-73(109-121-127)30-18-38-81(141)105-89-113-117-93(159-89)163(97,150)151)86(146)61-130-84(144)45-55-156-63-157-56-46-85(145)131(130)62-87(147)125(53-43-78(138)35-15-27-70(102-66(3)134)23-7-11-49-128-59-74(110-122-128)31-19-39-82(142)106-90-114-118-94(160-90)164(98,152)153)54-44-79(139)36-16-28-71(103-67(4)135)24-8-12-50-129-60-75(111-123-129)32-20-40-83(143)107-91-115-119-95(161-91)165(99,154)155/h41-72,81-82,95-96,111-114,118-123,132-135,158-159,236-243H,5-40,73-80,83-94,97-110,115-117H2,1-4H3,(H,198,256)(H,199,257)(H,200,258)(H,201,259)(H,202,254)(H,203,255)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H2,194,280,281)(H2,195,282,283)(H2,196,284,285)(H2,197,286,287)(H,204,212,250)(H,205,213,251)(H,206,214,252)(H,207,215,253);45-46,55-60,68-71H,5-44,47-54,61-63H2,1-4H3,(H,100,132)(H,101,133)(H,102,134)(H,103,135)(H2,96,148,149)(H2,97,150,151)(H2,98,152,153)(H2,99,154,155)(H,104,112,140)(H,105,113,141)(H,106,114,142)(H,107,115,143)/b95-81+,96-82+;55-45+,56-46+/t118?,119?,120?,121?,122?,123?,132-,133-,134-,135-,158?,159?;68-,69-,70-,71-/m00/s1
InChIKeyGVIBPPVQCQLYCY-CVOMBQDZSA-N
MW6806.03 g/mol
LogP18.74
Rot. Bonds218

About 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid

4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid (PubChem CID 167578333) has the molecular formula C288H386N74O80S20 and a molecular weight of 6806.03 g/mol. Its IUPAC name is 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid.

Molecular Properties

Compound Name4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid
PubChem CID167578333
Molecular FormulaC288H386N74O80S20
Molecular Weight6806.03 g/mol
Exact Mass6800.28
IUPAC Name4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid
SMILESCC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)CCCC(=O)CCN(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(C)=O)C(=O)CN1C(=O)/C=C/SCS/C=C/C(=O)N1CC(=O)N(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(C)=O)CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(C)=O.CC(CCC(=O)CC(CC(=O)CC(CC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)CCCC(=O)CCN(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CC(CC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O)C(=O)CN1C(=O)/C=C/SCS/C=C/C(=O)N1CC(=O)N(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CC(NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O)CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CC(NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C193H244N38O56S10.C95H142N36O24S10/c1-190(124-41-57-144(236)58-42-124,125-43-59-145(237)60-44-125)83-73-152(244)97-118(174(264)265)99-154(246)101-120(176(268)269)105-166(256)198-132(21-5-9-87-226-111-136(208-220-226)29-17-37-160(250)204-182-212-216-186(290-182)294(194,280)281)25-13-33-140(232)77-91-224(92-78-141(233)34-14-26-133(22-6-10-88-227-112-137(209-221-227)30-18-38-161(251)205-183-213-217-187(291-183)295(195,282)283)199-167(257)106-121(177(270)271)102-155(247)100-119(175(266)267)98-153(245)74-84-191(2,126-45-61-146(238)62-46-126)127-47-63-147(239)64-48-127)172(262)115-230-170(260)81-95-288-117-289-96-82-171(261)231(230)116-173(263)225(93-79-142(234)35-15-27-134(23-7-11-89-228-113-138(210-222-228)31-19-39-162(252)206-184-214-218-188(292-184)296(196,284)285)200-168(258)107-122(178(272)273)103-156(248)109-158(180(276)277)202-164(254)75-85-192(3,128-49-65-148(240)66-50-128)129-51-67-149(241)68-52-129)94-80-143(235)36-16-28-135(24-8-12-90-229-114-139(211-223-229)32-20-40-163(253)207-185-215-219-189(293-185)297(197,286)287)201-169(259)108-123(179(274)275)104-157(249)110-159(181(278)279)203-165(255)76-86-193(4,130-53-69-150(242)70-54-130)131-55-71-151(243)72-56-131;1-64(132)100-68(21-5-9-47-126-57-72(108-120-126)29-17-37-80(140)104-88-112-116-92(158-88)162(96,148)149)25-13-33-76(136)41-51-124(52-42-77(137)34-14-26-69(101-65(2)133)22-6-10-48-127-58-73(109-121-127)30-18-38-81(141)105-89-113-117-93(159-89)163(97,150)151)86(146)61-130-84(144)45-55-156-63-157-56-46-85(145)131(130)62-87(147)125(53-43-78(138)35-15-27-70(102-66(3)134)23-7-11-49-128-59-74(110-122-128)31-19-39-82(142)106-90-114-118-94(160-90)164(98,152)153)54-44-79(139)36-16-28-71(103-67(4)135)24-8-12-50-129-60-75(111-123-129)32-20-40-83(143)107-91-115-119-95(161-91)165(99,154)155/h41-72,81-82,95-96,111-114,118-123,132-135,158-159,236-243H,5-40,73-80,83-94,97-110,115-117H2,1-4H3,(H,198,256)(H,199,257)(H,200,258)(H,201,259)(H,202,254)(H,203,255)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H2,194,280,281)(H2,195,282,283)(H2,196,284,285)(H2,197,286,287)(H,204,212,250)(H,205,213,251)(H,206,214,252)(H,207,215,253);45-46,55-60,68-71H,5-44,47-54,61-63H2,1-4H3,(H,100,132)(H,101,133)(H,102,134)(H,103,135)(H2,96,148,149)(H2,97,150,151)(H2,98,152,153)(H2,99,154,155)(H,104,112,140)(H,105,113,141)(H,106,114,142)(H,107,115,143)/b95-81+,96-82+;55-45+,56-46+/t118?,119?,120?,121?,122?,123?,132-,133-,134-,135-,158?,159?;68-,69-,70-,71-/m00/s1
InChIKeyGVIBPPVQCQLYCY-CVOMBQDZSA-N
XLogP18.74
TPSA2318.70 Ų
H-Bond Donors42
H-Bond Acceptors124
Rotatable Bonds218
Heavy Atoms462
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006806.03
LogP ≤ 518.74
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 10124

Analyze 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid?
The IUPAC name of 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid (CID 167578333) is 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid.
What is the SMILES notation for 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid?
The canonical SMILES for 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid is CC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)CCCC(=O)CCN(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(C)=O)C(=O)CN1C(=O)/C=C/SCS/C=C/C(=O)N1CC(=O)N(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(C)=O)CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(C)=O.CC(CCC(=O)CC(CC(=O)CC(CC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)CCCC(=O)CCN(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CC(CC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O)C(=O)CN1C(=O)/C=C/SCS/C=C/C(=O)N1CC(=O)N(CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CC(NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O)CCC(=O)CCC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CC(NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O)C(=O)O)C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid?
The InChIKey is GVIBPPVQCQLYCY-CVOMBQDZSA-N. The full InChI is InChI=1S/C193H244N38O56S10.C95H142N36O24S10/c1-190(124-41-57-144(236)58-42-124,125-43-59-145(237)60-44-125)83-73-152(244)97-118(174(264)265)99-154(246)101-120(176(268)269)105-166(256)198-132(21-5-9-87-226-111-136(208-220-226)29-17-37-160(250)204-182-212-216-186(290-182)294(194,280)281)25-13-33-140(232)77-91-224(92-78-141(233)34-14-26-133(22-6-10-88-227-112-137(209-221-227)30-18-38-161(251)205-183-213-217-187(291-183)295(195,282)283)199-167(257)106-121(177(270)271)102-155(247)100-119(175(266)267)98-153(245)74-84-191(2,126-45-61-146(238)62-46-126)127-47-63-147(239)64-48-127)172(262)115-230-170(260)81-95-288-117-289-96-82-171(261)231(230)116-173(263)225(93-79-142(234)35-15-27-134(23-7-11-89-228-113-138(210-222-228)31-19-39-162(252)206-184-214-218-188(292-184)296(196,284)285)200-168(258)107-122(178(272)273)103-156(248)109-158(180(276)277)202-164(254)75-85-192(3,128-49-65-148(240)66-50-128)129-51-67-149(241)68-52-129)94-80-143(235)36-16-28-135(24-8-12-90-229-114-139(211-223-229)32-20-40-163(253)207-185-215-219-189(293-185)297(197,286)287)201-169(259)108-123(179(274)275)104-157(249)110-159(181(278)279)203-165(255)76-86-193(4,130-53-69-150(242)70-54-130)131-55-71-151(243)72-56-131;1-64(132)100-68(21-5-9-47-126-57-72(108-120-126)29-17-37-80(140)104-88-112-116-92(158-88)162(96,148)149)25-13-33-76(136)41-51-124(52-42-77(137)34-14-26-69(101-65(2)133)22-6-10-48-127-58-73(109-121-127)30-18-38-81(141)105-89-113-117-93(159-89)163(97,150)151)86(146)61-130-84(144)45-55-156-63-157-56-46-85(145)131(130)62-87(147)125(53-43-78(138)35-15-27-70(102-66(3)134)23-7-11-49-128-59-74(110-122-128)31-19-39-82(142)106-90-114-118-94(160-90)164(98,152)153)54-44-79(139)36-16-28-71(103-67(4)135)24-8-12-50-129-60-75(111-123-129)32-20-40-83(143)107-91-115-119-95(161-91)165(99,154)155/h41-72,81-82,95-96,111-114,118-123,132-135,158-159,236-243H,5-40,73-80,83-94,97-110,115-117H2,1-4H3,(H,198,256)(H,199,257)(H,200,258)(H,201,259)(H,202,254)(H,203,255)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H2,194,280,281)(H2,195,282,283)(H2,196,284,285)(H2,197,286,287)(H,204,212,250)(H,205,213,251)(H,206,214,252)(H,207,215,253);45-46,55-60,68-71H,5-44,47-54,61-63H2,1-4H3,(H,100,132)(H,101,133)(H,102,134)(H,103,135)(H2,96,148,149)(H2,97,150,151)(H2,98,152,153)(H2,99,154,155)(H,104,112,140)(H,105,113,141)(H,106,114,142)(H,107,115,143)/b95-81+,96-82+;55-45+,56-46+/t118?,119?,120?,121?,122?,123?,132-,133-,134-,135-,158?,159?;68-,69-,70-,71-/m00/s1.
What are the key properties of 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid?
4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid has a molecular weight of 6806.03 g/mol, XLogP of 18.74, 218 rotatable bonds, 42 hydrogen bond donors, and 124 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5S)-5-acetamido-11-[[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]-[2-[(4E,10E)-8-[2-[bis[(7S)-7-acetamido-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]amino]-9-oxoundecyl]triazol-4-yl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide;2-[2-[[(5S)-11-[[2-[(4E,10E)-8-[2-[bis[(7S)-7-[[7-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-3,7-dicarboxy-5-oxoheptanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-2-oxoethyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]acetyl]-[(7S)-7-[[3,7-dicarboxy-12,12-bis(4-hydroxyphenyl)-5,9-dioxotridecanoyl]amino]-3-oxo-11-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecyl]amino]-9-oxo-1-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]undecan-5-yl]amino]-2-oxoethyl]-6-[5,5-bis(4-hydroxyphenyl)-2-oxohexyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 167578333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).