3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid

C173H276N52O47S3 — CID 155517348

About 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid

3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid (PubChem CID 155517348) has the molecular formula C173H276N52O47S3 and a molecular weight of 3932.63 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid
• PubChem CID: 155517348
• Molecular Formula: C173H276N52O47S3
• Molecular Weight: 3932.63 g/mol
• Exact Mass: 3930.00
• IUPAC Name: 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C173H276N52O47S3/c1-14-93(9)137-162(262)196-83-132(239)199-113(75-100-46-50-103(231)51-47-100)152(252)206-111(54-57-134(241)242)150(250)203-108(41-29-61-191-170(181)182)146(246)202-109(42-30-62-192-171(183)184)148(248)209-114(76-101-48-52-104(232)53-49-101)154(254)211-119(79-127(177)234)157(257)216-124(161(261)224-141(97(13)230)168(268)215-120(84-226)143(178)243)88-275-274-87-123(201-133(240)82-194-144(244)105(40-28-60-190-169(179)180)198-131(238)81-195-145(245)121(85-227)200-130(237)56-55-129(236)189-65-33-67-271-69-71-272-70-68-270-66-32-64-188-128(235)45-23-22-44-125-142-122(86-273-125)217-173(269)225-142)160(260)223-139(95(11)228)166(266)207-107(39-25-27-59-175)151(251)218-136(92(7)8)164(264)221-138(94(10)15-2)165(265)219-135(91(5)6)163(263)213-116(74-99-36-20-17-21-37-99)159(259)222-140(96(12)229)167(267)214-115(73-98-34-18-16-19-35-98)153(253)205-110(43-31-63-193-172(185)186)149(249)210-117(77-102-80-187-89-197-102)155(255)212-118(78-126(176)233)156(256)204-106(38-24-26-58-174)147(247)208-112(72-90(3)4)158(258)220-137/h16-21,34-37,46-53,80,89-97,105-125,135-142,226-232H,14-15,22-33,38-45,54-79,81-88,174-175H2,1-13H3,(H2,176,233)(H2,177,234)(H2,178,243)(H,187,197)(H,188,235)(H,189,236)(H,194,244)(H,195,245)(H,196,262)(H,198,238)(H,199,239)(H,200,237)(H,201,240)(H,202,246)(H,203,250)(H,204,256)(H,205,253)(H,206,252)(H,207,266)(H,208,247)(H,209,248)(H,210,249)(H,211,254)(H,212,255)(H,213,263)(H,214,267)(H,215,268)(H,216,257)(H,218,251)(H,219,265)(H,220,258)(H,221,264)(H,222,259)(H,223,260)(H,224,261)(H,241,242)(H4,179,180,190)(H4,181,182,191)(H4,183,184,192)(H4,185,186,193)(H2,217,225,269)/t93-,94-,95+,96+,97+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,135-,136-,137-,138-,139-,140-,141-,142-/m0/s1
• InChIKey: NQNVQETWTIQPDF-HMFNPYKZSA-N
• XLogP: -15.76
• TPSA: 1607.42 Ų
• H-Bond Donors: 59
• H-Bond Acceptors: 56
• Rotatable Bonds: 90
• Heavy Atoms: 275
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3932.63
LogP ≤ 5	-15.76
H-Bond Donors ≤ 5	59
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid?

The IUPAC name of 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid (CID 155517348) is 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid?

The canonical SMILES for 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid?

The InChIKey is NQNVQETWTIQPDF-HMFNPYKZSA-N. The full InChI is InChI=1S/C173H276N52O47S3/c1-14-93(9)137-162(262)196-83-132(239)199-113(75-100-46-50-103(231)51-47-100)152(252)206-111(54-57-134(241)242)150(250)203-108(41-29-61-191-170(181)182)146(246)202-109(42-30-62-192-171(183)184)148(248)209-114(76-101-48-52-104(232)53-49-101)154(254)211-119(79-127(177)234)157(257)216-124(161(261)224-141(97(13)230)168(268)215-120(84-226)143(178)243)88-275-274-87-123(201-133(240)82-194-144(244)105(40-28-60-190-169(179)180)198-131(238)81-195-145(245)121(85-227)200-130(237)56-55-129(236)189-65-33-67-271-69-71-272-70-68-270-66-32-64-188-128(235)45-23-22-44-125-142-122(86-273-125)217-173(269)225-142)160(260)223-139(95(11)228)166(266)207-107(39-25-27-59-175)151(251)218-136(92(7)8)164(264)221-138(94(10)15-2)165(265)219-135(91(5)6)163(263)213-116(74-99-36-20-17-21-37-99)159(259)222-140(96(12)229)167(267)214-115(73-98-34-18-16-19-35-98)153(253)205-110(43-31-63-193-172(185)186)149(249)210-117(77-102-80-187-89-197-102)155(255)212-118(78-126(176)233)156(256)204-106(38-24-26-58-174)147(247)208-112(72-90(3)4)158(258)220-137/h16-21,34-37,46-53,80,89-97,105-125,135-142,226-232H,14-15,22-33,38-45,54-79,81-88,174-175H2,1-13H3,(H2,176,233)(H2,177,234)(H2,178,243)(H,187,197)(H,188,235)(H,189,236)(H,194,244)(H,195,245)(H,196,262)(H,198,238)(H,199,239)(H,200,237)(H,201,240)(H,202,246)(H,203,250)(H,204,256)(H,205,253)(H,206,252)(H,207,266)(H,208,247)(H,209,248)(H,210,249)(H,211,254)(H,212,255)(H,213,263)(H,214,267)(H,215,268)(H,216,257)(H,218,251)(H,219,265)(H,220,258)(H,221,264)(H,222,259)(H,223,260)(H,224,261)(H,241,242)(H4,179,180,190)(H4,181,182,191)(H4,183,184,192)(H4,185,186,193)(H2,217,225,269)/t93-,94-,95+,96+,97+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,135-,136-,137-,138-,139-,140-,141-,142-/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid?

3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid has a molecular weight of 3932.63 g/mol, XLogP of -15.76, 90 rotatable bonds, 59 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid is sourced from PubChem (CID 155517348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).