(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid

C178H277N55O44S7 — CID 127047333

About (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid (PubChem CID 127047333) has the molecular formula C178H277N55O44S7 and a molecular weight of 4115.98 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid
• PubChem CID: 127047333
• Molecular Formula: C178H277N55O44S7
• Molecular Weight: 4115.98 g/mol
• Exact Mass: 4112.92
• IUPAC Name: (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCSC)NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@H](NC(=O)[C@@H](CSSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]([C@H](C)O)NC1=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)NC3=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N2
• InChI: InChI=1S/C178H277N55O44S7/c1-13-94(10)140-174(277)233-66-35-51-132(233)169(272)219-123(78-137(243)244)158(261)217-121(76-133(184)237)156(259)218-122(77-136(241)242)157(260)206-108(45-25-29-60-182)150(253)223-128-86-282-280-84-126(162(265)208-106(43-23-27-58-180)146(249)215-118(72-98-52-54-101(236)55-53-98)160(263)229-138(92(6)7)170(273)212-114(142(185)245)70-96-36-16-14-17-37-96)225-154(257)119(73-99-79-199-104-41-21-20-40-102(99)104)216-147(250)105(42-22-26-57-179)205-155(258)120(74-100-80-194-89-201-100)220-172(275)141(95(11)235)231-152(255)111(48-32-63-197-177(190)191)207-161(264)124(82-234)221-165(268)129-87-283-284-88-130(167(270)230-140)224-149(252)107(44-24-28-59-181)203-145(248)109(46-30-61-195-175(186)187)204-151(254)112(56-67-278-12)209-153(256)117(71-97-38-18-15-19-39-97)202-134(238)81-200-144(247)115(68-90(2)3)213-164(267)125(222-143(246)103(183)75-135(239)240)83-279-281-85-127(226-166(128)269)163(266)211-113(49-33-64-198-178(192)193)173(276)232-65-34-50-131(232)168(271)210-110(47-31-62-196-176(188)189)148(251)214-116(69-91(4)5)159(262)228-139(93(8)9)171(274)227-129/h14-21,36-41,52-55,79-80,89-95,103,105-132,138-141,199,234-236H,13,22-35,42-51,56-78,81-88,179-183H2,1-12H3,(H2,184,237)(H2,185,245)(H,194,201)(H,200,247)(H,202,238)(H,203,248)(H,204,254)(H,205,258)(H,206,260)(H,207,264)(H,208,265)(H,209,256)(H,210,271)(H,211,266)(H,212,273)(H,213,267)(H,214,251)(H,215,249)(H,216,250)(H,217,261)(H,218,259)(H,219,272)(H,220,275)(H,221,268)(H,222,246)(H,223,253)(H,224,252)(H,225,257)(H,226,269)(H,227,274)(H,228,262)(H,229,263)(H,230,270)(H,231,255)(H,239,240)(H,241,242)(H,243,244)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)(H4,192,193,198)/t94-,95+,103+,105+,106+,107-,108-,109-,110-,111+,112-,113+,114+,115+,116-,117+,118-,119-,120+,121+,122+,123+,124+,125+,126-,127+,128-,129+,130+,131-,132-,138+,139-,140-,141+/m1/s1
• InChIKey: JQEJBJDNTGOPMJ-WPWFUFCGSA-N
• XLogP: -12.81
• TPSA: 1623.66 Ų
• H-Bond Donors: 58
• H-Bond Acceptors: 58
• Rotatable Bonds: 74
• Heavy Atoms: 284
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4115.98
LogP ≤ 5	-12.81
H-Bond Donors ≤ 5	58
H-Bond Acceptors ≤ 10	58

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid (CID 127047333) is (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCSC)NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@H](NC(=O)[C@@H](CSSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]([C@H](C)O)NC1=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)NC3=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N2.

What is the InChIKey of (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid?

The InChIKey is JQEJBJDNTGOPMJ-WPWFUFCGSA-N. The full InChI is InChI=1S/C178H277N55O44S7/c1-13-94(10)140-174(277)233-66-35-51-132(233)169(272)219-123(78-137(243)244)158(261)217-121(76-133(184)237)156(259)218-122(77-136(241)242)157(260)206-108(45-25-29-60-182)150(253)223-128-86-282-280-84-126(162(265)208-106(43-23-27-58-180)146(249)215-118(72-98-52-54-101(236)55-53-98)160(263)229-138(92(6)7)170(273)212-114(142(185)245)70-96-36-16-14-17-37-96)225-154(257)119(73-99-79-199-104-41-21-20-40-102(99)104)216-147(250)105(42-22-26-57-179)205-155(258)120(74-100-80-194-89-201-100)220-172(275)141(95(11)235)231-152(255)111(48-32-63-197-177(190)191)207-161(264)124(82-234)221-165(268)129-87-283-284-88-130(167(270)230-140)224-149(252)107(44-24-28-59-181)203-145(248)109(46-30-61-195-175(186)187)204-151(254)112(56-67-278-12)209-153(256)117(71-97-38-18-15-19-39-97)202-134(238)81-200-144(247)115(68-90(2)3)213-164(267)125(222-143(246)103(183)75-135(239)240)83-279-281-85-127(226-166(128)269)163(266)211-113(49-33-64-198-178(192)193)173(276)232-65-34-50-131(232)168(271)210-110(47-31-62-196-176(188)189)148(251)214-116(69-91(4)5)159(262)228-139(93(8)9)171(274)227-129/h14-21,36-41,52-55,79-80,89-95,103,105-132,138-141,199,234-236H,13,22-35,42-51,56-78,81-88,179-183H2,1-12H3,(H2,184,237)(H2,185,245)(H,194,201)(H,200,247)(H,202,238)(H,203,248)(H,204,254)(H,205,258)(H,206,260)(H,207,264)(H,208,265)(H,209,256)(H,210,271)(H,211,266)(H,212,273)(H,213,267)(H,214,251)(H,215,249)(H,216,250)(H,217,261)(H,218,259)(H,219,272)(H,220,275)(H,221,268)(H,222,246)(H,223,253)(H,224,252)(H,225,257)(H,226,269)(H,227,274)(H,228,262)(H,229,263)(H,230,270)(H,231,255)(H,239,240)(H,241,242)(H,243,244)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)(H4,192,193,198)/t94-,95+,103+,105+,106+,107-,108-,109-,110-,111+,112-,113+,114+,115+,116-,117+,118-,119-,120+,121+,122+,123+,124+,125+,126-,127+,128-,129+,130+,131-,132-,138+,139-,140-,141+/m1/s1.

What are the key properties of (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid has a molecular weight of 4115.98 g/mol, XLogP of -12.81, 74 rotatable bonds, 58 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(1R,4S,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69S,72R,77R,80S,86S,89S,92S,95S)-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-22,36,95-tris(4-aminobutyl)-16-(2-amino-2-oxoethyl)-86-benzyl-4-[(2S)-butan-2-yl]-45,60,69,92-tetrakis(3-carbamimidamidopropyl)-13,19-bis(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-48-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-57,80-bis(2-methylpropyl)-89-(2-methylsulfanylethyl)-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-54-propan-2-yl-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-77-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 127047333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).