3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid

C156H242N42O42S6 — CID 166632830

About 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid

3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid (PubChem CID 166632830) has the molecular formula C156H242N42O42S6 and a molecular weight of 3570.31 g/mol. Its IUPAC name is 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid
• PubChem CID: 166632830
• Molecular Formula: C156H242N42O42S6
• Molecular Weight: 3570.31 g/mol
• Exact Mass: 3567.64
• IUPAC Name: 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid
• SMILES: [H]/N=C(/N)NCCC[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CSSC[C@H]3NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2c[nH]c4ccccc24)C(N)=O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC3=O)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C156H242N42O42S6/c1-81(2)63-106-140(225)181-103(49-54-126(209)210)139(224)194-115-76-243-246-80-119-152(237)191-112(70-127(211)212)146(231)192-113(74-199)147(232)182-101(47-52-124(205)206)137(222)176-98(43-29-61-167-156(165)166)132(217)175-97(41-21-27-59-161)135(220)193-118(153(238)196-117(151(236)179-99(46-51-123(203)204)129(214)170-73-122(202)172-106)78-242-241-75-114(171-85(9)200)148(233)183-100(45-50-121(163)201)136(221)180-102(48-53-125(207)208)138(223)189-110(67-86-31-11-10-12-32-86)144(229)188-107(64-82(3)4)141(226)184-104(42-22-28-60-162)155(240)198-62-30-44-120(198)154(239)197-119)79-245-244-77-116(195-145(230)111(69-88-72-169-92-36-16-14-34-90(88)92)190-143(228)109(66-84(7)8)187-134(219)96(178-149(115)234)40-20-26-58-160)150(235)177-94(38-18-24-56-158)131(216)173-93(37-17-23-55-157)130(215)174-95(39-19-25-57-159)133(218)186-108(65-83(5)6)142(227)185-105(128(164)213)68-87-71-168-91-35-15-13-33-89(87)91/h10-16,31-36,71-72,81-84,93-120,168-169,199H,17-30,37-70,73-80,157-162H2,1-9H3,(H2,163,201)(H2,164,213)(H,170,214)(H,171,200)(H,172,202)(H,173,216)(H,174,215)(H,175,217)(H,176,222)(H,177,235)(H,178,234)(H,179,236)(H,180,221)(H,181,225)(H,182,232)(H,183,233)(H,184,226)(H,185,227)(H,186,218)(H,187,219)(H,188,229)(H,189,223)(H,190,228)(H,191,237)(H,192,231)(H,193,220)(H,194,224)(H,195,230)(H,196,238)(H,197,239)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,165,166,167)/t93-,94+,95+,96-,97-,98+,99-,100-,101-,102+,103+,104+,105+,106+,107+,108-,109+,110-,111-,112-,113+,114+,115+,116-,117-,118-,119+,120-/m0/s1
• InChIKey: MPUWQZBODXNWIK-CXGNORJSSA-N
• XLogP: -8.02
• TPSA: 1377.62 Ų
• H-Bond Donors: 47
• H-Bond Acceptors: 50
• Rotatable Bonds: 72
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3570.31
LogP ≤ 5	-8.02
H-Bond Donors ≤ 5	47
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid (CID 166632830) is 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid is [H]/N=C(/N)NCCC[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CSSC[C@H]3NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2c[nH]c4ccccc24)C(N)=O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC3=O)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid?

The InChIKey is MPUWQZBODXNWIK-CXGNORJSSA-N. The full InChI is InChI=1S/C156H242N42O42S6/c1-81(2)63-106-140(225)181-103(49-54-126(209)210)139(224)194-115-76-243-246-80-119-152(237)191-112(70-127(211)212)146(231)192-113(74-199)147(232)182-101(47-52-124(205)206)137(222)176-98(43-29-61-167-156(165)166)132(217)175-97(41-21-27-59-161)135(220)193-118(153(238)196-117(151(236)179-99(46-51-123(203)204)129(214)170-73-122(202)172-106)78-242-241-75-114(171-85(9)200)148(233)183-100(45-50-121(163)201)136(221)180-102(48-53-125(207)208)138(223)189-110(67-86-31-11-10-12-32-86)144(229)188-107(64-82(3)4)141(226)184-104(42-22-28-60-162)155(240)198-62-30-44-120(198)154(239)197-119)79-245-244-77-116(195-145(230)111(69-88-72-169-92-36-16-14-34-90(88)92)190-143(228)109(66-84(7)8)187-134(219)96(178-149(115)234)40-20-26-58-160)150(235)177-94(38-18-24-56-158)131(216)173-93(37-17-23-55-157)130(215)174-95(39-19-25-57-159)133(218)186-108(65-83(5)6)142(227)185-105(128(164)213)68-87-71-168-91-35-15-13-33-89(87)91/h10-16,31-36,71-72,81-84,93-120,168-169,199H,17-30,37-70,73-80,157-162H2,1-9H3,(H2,163,201)(H2,164,213)(H,170,214)(H,171,200)(H,172,202)(H,173,216)(H,174,215)(H,175,217)(H,176,222)(H,177,235)(H,178,234)(H,179,236)(H,180,221)(H,181,225)(H,182,232)(H,183,233)(H,184,226)(H,185,227)(H,186,218)(H,187,219)(H,188,229)(H,189,223)(H,190,228)(H,191,237)(H,192,231)(H,193,220)(H,194,224)(H,195,230)(H,196,238)(H,197,239)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,165,166,167)/t93-,94+,95+,96-,97-,98+,99-,100-,101-,102+,103+,104+,105+,106+,107+,108-,109+,110-,111-,112-,113+,114+,115+,116-,117-,118-,119+,120-/m0/s1.

What are the key properties of 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid?

3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid has a molecular weight of 3570.31 g/mol, XLogP of -8.02, 72 rotatable bonds, 47 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,39S,42S,45R,48S,51S,54S,57R,62R,65S,68S,71S,74S,77S)-25-acetamido-57-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-10,48,65-tris(4-aminobutyl)-22-(3-amino-3-oxopropyl)-16-benzyl-68-(3-carbamimidamidopropyl)-19,42,71-tris(2-carboxyethyl)-77-(carboxymethyl)-74-(hydroxymethyl)-54-(1H-indol-3-ylmethyl)-13,39,51-tris(2-methylpropyl)-3,9,12,15,18,21,24,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,84-tricosaoxo-27,28,59,60,81,82-hexathia-2,8,11,14,17,20,23,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,85-tricosazatetracyclo[43.34.4.230,62.04,8]pentaoctacontan-33-yl]propanoic acid is sourced from PubChem (CID 166632830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).