3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid

C185H273N49O45S6 — CID 172966170

About 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid

3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid (PubChem CID 172966170) has the molecular formula C185H273N49O45S6 and a molecular weight of 4095.92 g/mol. Its IUPAC name is 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid
• PubChem CID: 172966170
• Molecular Formula: C185H273N49O45S6
• Molecular Weight: 4095.92 g/mol
• Exact Mass: 4092.89
• IUPAC Name: 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C1=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)CSSC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC3=O)C(=O)N2
• InChI: InChI=1S/C185H273N49O45S6/c1-98(2)72-121-160(255)203-114(54-27-33-65-188)156(251)229-141-96-284-283-95-140-178(273)225-134(84-147(195)239)184(279)234-71-39-60-144(234)182(277)224-131(83-146(194)238)170(265)222-133(86-151(245)246)172(267)223-132(85-150(243)244)171(266)206-116(56-29-35-67-190)158(253)230-142(97-285-282-94-139(177(272)221-130(82-145(193)237)169(264)218-127(79-105-46-19-12-20-47-105)166(261)226-136(91-236)174(269)211-120(152(196)247)76-102-40-13-9-14-41-102)231-163(258)124(75-101(7)8)214-153(248)112(52-25-31-63-186)204-164(259)125(77-103-42-15-10-16-43-103)217-162(257)123(74-100(5)6)213-154(249)113(53-26-32-64-187)207-173(268)135(90-235)227-179(141)274)180(275)232-138(176(271)210-119(58-37-69-199-185(197)198)183(278)233-70-38-59-143(233)181(276)209-117(155(250)212-121)57-30-36-68-191)93-281-280-92-137(202-148(240)87-192)175(270)215-122(73-99(3)4)161(256)208-118(61-62-149(241)242)159(254)216-126(78-104-44-17-11-18-45-104)165(260)219-129(81-107-89-201-111-51-24-22-49-109(107)111)168(263)220-128(80-106-88-200-110-50-23-21-48-108(106)110)167(262)205-115(157(252)228-140)55-28-34-66-189/h9-24,40-51,88-89,98-101,112-144,200-201,235-236H,25-39,52-87,90-97,186-192H2,1-8H3,(H2,193,237)(H2,194,238)(H2,195,239)(H2,196,247)(H,202,240)(H,203,255)(H,204,259)(H,205,262)(H,206,266)(H,207,268)(H,208,256)(H,209,276)(H,210,271)(H,211,269)(H,212,250)(H,213,249)(H,214,248)(H,215,270)(H,216,254)(H,217,257)(H,218,264)(H,219,260)(H,220,263)(H,221,272)(H,222,265)(H,223,267)(H,224,277)(H,225,273)(H,226,261)(H,227,274)(H,228,252)(H,229,251)(H,230,253)(H,231,258)(H,232,275)(H,241,242)(H,243,244)(H,245,246)(H4,197,198,199)/t112-,113-,114+,115+,116+,117+,118-,119+,120+,121+,122-,123-,124-,125-,126-,127+,128-,129-,130-,131+,132+,133+,134+,135-,136+,137+,138+,139-,140-,141+,142-,143+,144+/m1/s1
• InChIKey: WVDNTWXIIKNMHY-ZFGCZLNWSA-N
• XLogP: -10.31
• TPSA: 1543.06 Ų
• H-Bond Donors: 52
• H-Bond Acceptors: 56
• Rotatable Bonds: 74
• Heavy Atoms: 285
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4095.92
LogP ≤ 5	-10.31
H-Bond Donors ≤ 5	52
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid (CID 172966170) is 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C1=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)CSSC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC3=O)C(=O)N2.

What is the InChIKey of 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid?

The InChIKey is WVDNTWXIIKNMHY-ZFGCZLNWSA-N. The full InChI is InChI=1S/C185H273N49O45S6/c1-98(2)72-121-160(255)203-114(54-27-33-65-188)156(251)229-141-96-284-283-95-140-178(273)225-134(84-147(195)239)184(279)234-71-39-60-144(234)182(277)224-131(83-146(194)238)170(265)222-133(86-151(245)246)172(267)223-132(85-150(243)244)171(266)206-116(56-29-35-67-190)158(253)230-142(97-285-282-94-139(177(272)221-130(82-145(193)237)169(264)218-127(79-105-46-19-12-20-47-105)166(261)226-136(91-236)174(269)211-120(152(196)247)76-102-40-13-9-14-41-102)231-163(258)124(75-101(7)8)214-153(248)112(52-25-31-63-186)204-164(259)125(77-103-42-15-10-16-43-103)217-162(257)123(74-100(5)6)213-154(249)113(53-26-32-64-187)207-173(268)135(90-235)227-179(141)274)180(275)232-138(176(271)210-119(58-37-69-199-185(197)198)183(278)233-70-38-59-143(233)181(276)209-117(155(250)212-121)57-30-36-68-191)93-281-280-92-137(202-148(240)87-192)175(270)215-122(73-99(3)4)161(256)208-118(61-62-149(241)242)159(254)216-126(78-104-44-17-11-18-45-104)165(260)219-129(81-107-89-201-111-51-24-22-49-109(107)111)168(263)220-128(80-106-88-200-110-50-23-21-48-108(106)110)167(262)205-115(157(252)228-140)55-28-34-66-189/h9-24,40-51,88-89,98-101,112-144,200-201,235-236H,25-39,52-87,90-97,186-192H2,1-8H3,(H2,193,237)(H2,194,238)(H2,195,239)(H2,196,247)(H,202,240)(H,203,255)(H,204,259)(H,205,262)(H,206,266)(H,207,268)(H,208,256)(H,209,276)(H,210,271)(H,211,269)(H,212,250)(H,213,249)(H,214,248)(H,215,270)(H,216,254)(H,217,257)(H,218,264)(H,219,260)(H,220,263)(H,221,272)(H,222,265)(H,223,267)(H,224,277)(H,225,273)(H,226,261)(H,227,274)(H,228,252)(H,229,251)(H,230,253)(H,231,258)(H,232,275)(H,241,242)(H,243,244)(H,245,246)(H4,197,198,199)/t112-,113-,114+,115+,116+,117+,118-,119+,120+,121+,122-,123-,124-,125-,126-,127+,128-,129-,130-,131+,132+,133+,134+,135-,136+,137+,138+,139-,140-,141+,142-,143+,144+/m1/s1.

What are the key properties of 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid?

3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid has a molecular weight of 4095.92 g/mol, XLogP of -10.31, 74 rotatable bonds, 52 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77S,80S,83S,86S,89S,92S,95S)-77-[(2-aminoacetyl)amino]-30-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid is sourced from PubChem (CID 172966170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).