3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid

C239H348N50O65S6 — CID 167564332

About 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid

3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid (PubChem CID 167564332) has the molecular formula C239H348N50O65S6 and a molecular weight of 5154.10 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid
• PubChem CID: 167564332
• Molecular Formula: C239H348N50O65S6
• Molecular Weight: 5154.10 g/mol
• Exact Mass: 5150.38
• IUPAC Name: 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCCCC1CC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)O)CC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)CC(=O)C(CC(C)C)NC(=O)C2CSCCC(=O)N3CN(CN(C3)C(=O)CCSCC(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN/C(N)=N/[H])NC(=O)C(C)NC(=O)CN(C)C(=O)CCNC(=O)NCCOCCOCC(=O)N(C)CC(=O)NCCCn3cc(CCC(=O)NCC(NC(=O)C4CSCCC(=O)N5CN6CN(C5)C(=O)CCSCC(NC(=O)C(Cc5ccc(O)cc5)CC(=O)C(CCC(N)=O)NC(=O)CCC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)C(C(C)CC)NC(=O)C(CC(=O)C(C)NC(C)=O)CSCCC6=O)C(=O)CC(Cc5ccccc5)C(=O)NC(C)C(=O)CC(CC(=O)O)C(=O)N5CCCC5C(=O)CC(Cc5ccc(O)cc5)C(=O)NC(CCCC)C(=O)C4)C(N)=O)nn3)C(=O)N3CC(O)CC3C(=O)NC(CC(C)C)C(=O)CC(C(C)C)C(=O)NC(CC(N)=O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)C2)C(=O)CCSCC(C(N)=O)NC1=O
• InChI: InChI=1S/C239H348N50O65S6/c1-18-20-38-165-187(298)104-155(121-356-82-64-204(315)280-127-279-128-282(129-280)206(317)66-84-358-123-176(191(302)98-147(90-142-34-22-21-23-35-142)221(336)259-139(13)184(295)101-152(107-213(327)328)234(349)287-76-31-41-179(287)193(304)99-149(222(337)261-165)92-144-46-52-160(292)53-47-144)271-223(338)148(91-143-44-50-159(291)51-45-143)97-186(297)167(54-57-196(240)307)260-199(310)59-56-183(294)166(55-61-211(323)324)262-220(335)146(48-60-210(321)322)96-195(306)215(137(11)19-2)274-227(342)154(120-355-81-63-203(279)314)103-185(296)138(12)257-141(15)290)226(341)270-175(216(242)331)114-255-198(309)58-49-157-115-285(276-275-157)74-33-71-249-200(311)117-278(17)209(320)119-354-80-79-353-78-73-253-239(352)252-72-62-202(313)277(16)118-201(312)258-140(14)218(333)263-168(40-27-29-70-251-238(246)247)229(344)268-173(111-214(329)330)230(345)273-178-125-360-86-68-208(319)284-131-281-130-283(132-284)207(318)67-85-359-124-177(217(243)332)272-219(334)145(36-26-28-69-250-237(244)245)95-188(299)172(94-153-112-254-164-39-25-24-37-162(153)164)265-224(339)150(106-212(325)326)100-194(305)180-42-30-75-286(180)233(348)151(93-158-113-248-126-256-158)102-189(300)169(87-133(3)4)264-225(340)156(122-357-83-65-205(281)316)105-190(301)170(88-134(5)6)266-231(346)181-43-32-77-288(181)235(350)174(110-197(241)308)269-228(343)163(136(9)10)109-192(303)171(89-135(7)8)267-232(347)182-108-161(293)116-289(182)236(178)351/h21-25,34-35,37,39,44-47,50-53,112-113,115,126,133-140,145-152,154-156,161,163,165-182,215,254,291-293H,18-20,26-33,36,38,40-43,48-49,54-111,114,116-125,127-132H2,1-17H3,(H2,240,307)(H2,241,308)(H2,242,331)(H2,243,332)(H,248,256)(H,249,311)(H,255,309)(H,257,290)(H,258,312)(H,259,336)(H,260,310)(H,261,337)(H,262,335)(H,263,333)(H,264,340)(H,265,339)(H,266,346)(H,267,347)(H,268,344)(H,269,343)(H,270,341)(H,271,338)(H,272,334)(H,273,345)(H,274,342)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H4,244,245,250)(H4,246,247,251)(H2,252,253,352)
• InChIKey: FBSUAGYAIFPEQE-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 1725.75 Ų
• H-Bond Donors: 42
• H-Bond Acceptors: 72
• Rotatable Bonds: 88
• Heavy Atoms: 360
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5154.10
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	72

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid (CID 167564332) is 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCCCC1CC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)O)CC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)CC(=O)C(CC(C)C)NC(=O)C2CSCCC(=O)N3CN(CN(C3)C(=O)CCSCC(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN/C(N)=N/[H])NC(=O)C(C)NC(=O)CN(C)C(=O)CCNC(=O)NCCOCCOCC(=O)N(C)CC(=O)NCCCn3cc(CCC(=O)NCC(NC(=O)C4CSCCC(=O)N5CN6CN(C5)C(=O)CCSCC(NC(=O)C(Cc5ccc(O)cc5)CC(=O)C(CCC(N)=O)NC(=O)CCC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)C(C(C)CC)NC(=O)C(CC(=O)C(C)NC(C)=O)CSCCC6=O)C(=O)CC(Cc5ccccc5)C(=O)NC(C)C(=O)CC(CC(=O)O)C(=O)N5CCCC5C(=O)CC(Cc5ccc(O)cc5)C(=O)NC(CCCC)C(=O)C4)C(N)=O)nn3)C(=O)N3CC(O)CC3C(=O)NC(CC(C)C)C(=O)CC(C(C)C)C(=O)NC(CC(N)=O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)C2)C(=O)CCSCC(C(N)=O)NC1=O.

What is the InChIKey of 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid?

The InChIKey is FBSUAGYAIFPEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C239H348N50O65S6/c1-18-20-38-165-187(298)104-155(121-356-82-64-204(315)280-127-279-128-282(129-280)206(317)66-84-358-123-176(191(302)98-147(90-142-34-22-21-23-35-142)221(336)259-139(13)184(295)101-152(107-213(327)328)234(349)287-76-31-41-179(287)193(304)99-149(222(337)261-165)92-144-46-52-160(292)53-47-144)271-223(338)148(91-143-44-50-159(291)51-45-143)97-186(297)167(54-57-196(240)307)260-199(310)59-56-183(294)166(55-61-211(323)324)262-220(335)146(48-60-210(321)322)96-195(306)215(137(11)19-2)274-227(342)154(120-355-81-63-203(279)314)103-185(296)138(12)257-141(15)290)226(341)270-175(216(242)331)114-255-198(309)58-49-157-115-285(276-275-157)74-33-71-249-200(311)117-278(17)209(320)119-354-80-79-353-78-73-253-239(352)252-72-62-202(313)277(16)118-201(312)258-140(14)218(333)263-168(40-27-29-70-251-238(246)247)229(344)268-173(111-214(329)330)230(345)273-178-125-360-86-68-208(319)284-131-281-130-283(132-284)207(318)67-85-359-124-177(217(243)332)272-219(334)145(36-26-28-69-250-237(244)245)95-188(299)172(94-153-112-254-164-39-25-24-37-162(153)164)265-224(339)150(106-212(325)326)100-194(305)180-42-30-75-286(180)233(348)151(93-158-113-248-126-256-158)102-189(300)169(87-133(3)4)264-225(340)156(122-357-83-65-205(281)316)105-190(301)170(88-134(5)6)266-231(346)181-43-32-77-288(181)235(350)174(110-197(241)308)269-228(343)163(136(9)10)109-192(303)171(89-135(7)8)267-232(347)182-108-161(293)116-289(182)236(178)351/h21-25,34-35,37,39,44-47,50-53,112-113,115,126,133-140,145-152,154-156,161,163,165-182,215,254,291-293H,18-20,26-33,36,38,40-43,48-49,54-111,114,116-125,127-132H2,1-17H3,(H2,240,307)(H2,241,308)(H2,242,331)(H2,243,332)(H,248,256)(H,249,311)(H,255,309)(H,257,290)(H,258,312)(H,259,336)(H,260,310)(H,261,337)(H,262,335)(H,263,333)(H,264,340)(H,265,339)(H,266,346)(H,267,347)(H,268,344)(H,269,343)(H,270,341)(H,271,338)(H,272,334)(H,273,345)(H,274,342)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H4,244,245,250)(H4,246,247,251)(H2,252,253,352).

What are the key properties of 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid?

3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 5154.10 g/mol, XLogP of -1.56, 88 rotatable bonds, 42 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[(2S)-2-[[2-[3-[2-[2-[2-[[2-[3-[4-[3-[[(2S)-2-[[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45,48-bis(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.5.13,60.018,22]heptahexacontane-9-carbonyl]amino]-3-amino-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]propylamino]-2-oxoethyl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoylamino]propanoyl-methylamino]acetyl]amino]propanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-[[(9R,13R,15R,36R,51R,57R,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-5-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,23,26,32,38,44,53,59,66-dodecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167564332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).