3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid

C225H323N45O60S6 — CID 167614799

About 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid

3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid (PubChem CID 167614799) has the molecular formula C225H323N45O60S6 and a molecular weight of 4810.72 g/mol. Its IUPAC name is 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid
• PubChem CID: 167614799
• Molecular Formula: C225H323N45O60S6
• Molecular Weight: 4810.72 g/mol
• Exact Mass: 4807.19
• IUPAC Name: 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H]1CC(=O)N[C@@H](C(N)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](NC(=O)CN(C)C(=O)CCNC(=O)CCc2cn(CCOCCC(=O)CC[C@H](CC(=O)[C@@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)[C@H](C)NC(C)=O)CSCCC6=O)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(=O)O)C(=O)N5CCC[C@H]5C(=O)C[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CCCC)C(=O)C4)C(N)=O)nn2)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)C[C@H](CSCCC3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N1
• InChI: InChI=1S/C225H323N45O60S6/c1-18-20-35-156-177(281)98-145(111-331-78-63-190(294)260-118-261-120-263(119-260)193(297)66-81-334-114-165(179(283)95-140(87-134-31-22-21-23-32-134)208(313)239-130(13)173(277)97-143(101-199(305)306)222(327)268-72-27-37-168(268)180(284)96-142(210(315)244-156)89-136-43-50-152(274)51-44-136)252-211(316)141(88-135-41-48-151(273)49-42-135)94-176(280)158(53-56-183(226)287)242-186(290)58-55-172(276)157(54-60-198(303)304)245-207(312)138(46-59-197(301)302)92-182(286)202(128(11)19-2)255-213(318)146(112-332-79-64-191(261)295)99-174(278)129(12)238-133(16)272)175(279)91-137(204(228)309)45-52-153(275)62-76-330-77-75-266-109-149(257-258-266)47-57-185(289)233-70-61-189(293)259(17)110-188(292)254-201(127(9)10)221(326)236-108-196(300)267-71-29-39-170(267)219(324)253-167-116-336-83-68-195(299)265-122-262-121-264(123-265)194(298)67-82-335-115-166(205(229)310)243-187(291)103-148(33-26-69-234-225(230)231)241-214(319)160(85-125(5)6)248-217(322)163(102-150-107-232-117-237-150)247-209(314)139(84-124(3)4)93-178(282)159(104-184(227)288)246-206(311)131(14)240-212(317)147(113-333-80-65-192(262)296)100-181(285)169-38-28-73-269(169)224(329)203(132(15)271)256-220(325)171-40-30-74-270(171)223(328)164(105-200(307)308)251-216(321)162(90-144-106-235-155-36-25-24-34-154(144)155)250-215(320)161(86-126(7)8)249-218(167)323/h21-25,31-32,34,36,41-44,48-51,106-107,109,117,124-132,137-143,145-148,156-171,201-203,235,271,273-274H,18-20,26-30,33,35,37-40,45-47,52-105,108,110-116,118-123H2,1-17H3,(H2,226,287)(H2,227,288)(H2,228,309)(H2,229,310)(H,232,237)(H,233,289)(H,236,326)(H,238,272)(H,239,313)(H,240,317)(H,241,319)(H,242,290)(H,243,291)(H,244,315)(H,245,312)(H,246,311)(H,247,314)(H,248,322)(H,249,323)(H,250,320)(H,251,321)(H,252,316)(H,253,324)(H,254,292)(H,255,318)(H,256,325)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H4,230,231,234)/t128-,129-,130-,131-,132+,137+,138+,139+,140+,141+,142+,143-,145-,146-,147+,148-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166+,167-,168-,169-,170-,171-,201+,202-,203-/m0/s1
• InChIKey: LOWSGAQPZICUTE-NILBNZSXSA-N
• XLogP: -0.37
• TPSA: 1567.91 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 67
• Rotatable Bonds: 74
• Heavy Atoms: 336
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4810.72
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	67

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid (CID 167614799) is 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid is [H]/N=C(\N)NCCC[C@H]1CC(=O)N[C@@H](C(N)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](NC(=O)CN(C)C(=O)CCNC(=O)CCc2cn(CCOCCC(=O)CC[C@H](CC(=O)[C@@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)[C@H](C)NC(C)=O)CSCCC6=O)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(=O)O)C(=O)N5CCC[C@H]5C(=O)C[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CCCC)C(=O)C4)C(N)=O)nn2)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)C[C@H](CSCCC3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N1.

What is the InChIKey of 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid?

The InChIKey is LOWSGAQPZICUTE-NILBNZSXSA-N. The full InChI is InChI=1S/C225H323N45O60S6/c1-18-20-35-156-177(281)98-145(111-331-78-63-190(294)260-118-261-120-263(119-260)193(297)66-81-334-114-165(179(283)95-140(87-134-31-22-21-23-32-134)208(313)239-130(13)173(277)97-143(101-199(305)306)222(327)268-72-27-37-168(268)180(284)96-142(210(315)244-156)89-136-43-50-152(274)51-44-136)252-211(316)141(88-135-41-48-151(273)49-42-135)94-176(280)158(53-56-183(226)287)242-186(290)58-55-172(276)157(54-60-198(303)304)245-207(312)138(46-59-197(301)302)92-182(286)202(128(11)19-2)255-213(318)146(112-332-79-64-191(261)295)99-174(278)129(12)238-133(16)272)175(279)91-137(204(228)309)45-52-153(275)62-76-330-77-75-266-109-149(257-258-266)47-57-185(289)233-70-61-189(293)259(17)110-188(292)254-201(127(9)10)221(326)236-108-196(300)267-71-29-39-170(267)219(324)253-167-116-336-83-68-195(299)265-122-262-121-264(123-265)194(298)67-82-335-115-166(205(229)310)243-187(291)103-148(33-26-69-234-225(230)231)241-214(319)160(85-125(5)6)248-217(322)163(102-150-107-232-117-237-150)247-209(314)139(84-124(3)4)93-178(282)159(104-184(227)288)246-206(311)131(14)240-212(317)147(113-333-80-65-192(262)296)100-181(285)169-38-28-73-269(169)224(329)203(132(15)271)256-220(325)171-40-30-74-270(171)223(328)164(105-200(307)308)251-216(321)162(90-144-106-235-155-36-25-24-34-154(144)155)250-215(320)161(86-126(7)8)249-218(167)323/h21-25,31-32,34,36,41-44,48-51,106-107,109,117,124-132,137-143,145-148,156-171,201-203,235,271,273-274H,18-20,26-30,33,35,37-40,45-47,52-105,108,110-116,118-123H2,1-17H3,(H2,226,287)(H2,227,288)(H2,228,309)(H2,229,310)(H,232,237)(H,233,289)(H,236,326)(H,238,272)(H,239,313)(H,240,317)(H,241,319)(H,242,290)(H,243,291)(H,244,315)(H,245,312)(H,246,311)(H,247,314)(H,248,322)(H,249,323)(H,250,320)(H,251,321)(H,252,316)(H,253,324)(H,254,292)(H,255,318)(H,256,325)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H4,230,231,234)/t128-,129-,130-,131-,132+,137+,138+,139+,140+,141+,142+,143-,145-,146-,147+,148-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166+,167-,168-,169-,170-,171-,201+,202-,203-/m0/s1.

What are the key properties of 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid?

3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid has a molecular weight of 4810.72 g/mol, XLogP of -0.37, 74 rotatable bonds, 37 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-acetamido-2-oxobutyl]-9-[(3R)-8-[2-[4-[3-[[3-[[2-[[(2R)-1-[[2-[(2S)-2-[[(9R,12S,15S,18S,24S,27S,33S,36S,39S,42S,45R,48S,51S,54S,58S)-42-(2-amino-2-oxoethyl)-54-(3-carbamimidamidopropyl)-58-carbamoyl-18-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-39-methyl-12,45,51-tris(2-methylpropyl)-4,10,13,16,19,25,28,34,37,40,43,46,49,52,56,63,66-heptadecaoxo-7,60,69-trithia-1,3,11,14,17,20,26,29,38,41,47,50,53,57,64-pentadecazapentacyclo[34.29.5.13,64.020,24.029,33]henheptacontan-9-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]-3-carbamoyl-6-oxooctanoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(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]heptahexacontan-48-yl]propanoic acid is sourced from PubChem (CID 167614799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).