(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid

C144H222N42O38S5 — CID 159282084

About (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid

(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid (PubChem CID 159282084) has the molecular formula C144H222N42O38S5 and a molecular weight of 3309.95 g/mol. Its IUPAC name is (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid
• PubChem CID: 159282084
• Molecular Formula: C144H222N42O38S5
• Molecular Weight: 3309.95 g/mol
• Exact Mass: 3307.53
• IUPAC Name: (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid
• SMILES: CN[C@@H](CS)C(=O)N[C@@H](CS)C(C)=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)C(C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(CC(N)=O)NC(=O)[C@H](CO)NC(=O)C(CC(N)=O)NNC(C)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CO)C(=O)C(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)C(=O)CNC(=O)C(C)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C136H206N40O36S3.C8H16N2O2S2/c1-70-112(190)152-65-102(181)109(187)98(68-213)147-52-53-148-99(69-214)111(189)110(188)96(66-177)169-132(210)108(75(6)180)172-126(204)91(59-78-33-15-10-16-34-78)167-131(209)107(74(5)179)171-121(199)84(39-21-24-49-139)160-124(202)92(60-79-64-151-81-36-18-17-35-80(79)81)165-123(201)90(58-77-31-13-9-14-32-77)163-122(200)89(57-76-29-11-8-12-30-76)164-125(203)93(61-103(140)182)166-119(197)83(38-20-23-48-138)156-114(192)72(3)173-174-94(62-104(141)183)127(205)170-97(67-178)128(206)168-95(63-105(142)184)134(212)176-55-28-42-100(176)129(207)154-71(2)113(191)157-88(46-56-215-7)116(194)155-73(4)133(211)175-54-27-43-101(175)130(208)162-86(41-26-51-150-136(145)146)118(196)161-87(44-45-106(185)186)120(198)159-85(40-25-50-149-135(143)144)117(195)158-82(115(193)153-70)37-19-22-47-137;1-5(11)6(3-13)10-8(12)7(4-14)9-2/h8-18,29-36,64,70-75,82-101,107-108,147-148,151,173-174,177-180,213-214H,19-28,37-63,65-69,137-139H2,1-7H3,(H2,140,182)(H2,141,183)(H2,142,184)(H,152,190)(H,153,193)(H,154,207)(H,155,194)(H,156,192)(H,157,191)(H,158,195)(H,159,198)(H,160,202)(H,161,196)(H,162,208)(H,163,200)(H,164,203)(H,165,201)(H,166,197)(H,167,209)(H,168,206)(H,169,210)(H,170,205)(H,171,199)(H,172,204)(H,185,186)(H4,143,144,149)(H4,145,146,150);6-7,9,13-14H,3-4H2,1-2H3,(H,10,12)/t70?,71-,72?,73?,74+,75+,82-,83-,84?,85-,86-,87-,88-,89-,90?,91?,92-,93?,94?,95?,96?,97-,98-,99-,100-,101-,107-,108-;6-,7-/m00/s1
• InChIKey: KZAVHUBMYOIWNP-QZAOOCPOSA-N
• XLogP: -15.38
• TPSA: 1291.46 Ų
• H-Bond Donors: 49
• H-Bond Acceptors: 52
• Rotatable Bonds: 52
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3309.95
LogP ≤ 5	-15.38
H-Bond Donors ≤ 5	49
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid?

The IUPAC name of (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid (CID 159282084) is (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid.

What is the SMILES notation for (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid?

The canonical SMILES for (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid is CN[C@@H](CS)C(=O)N[C@@H](CS)C(C)=O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)C(C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(CC(N)=O)NC(=O)[C@H](CO)NC(=O)C(CC(N)=O)NNC(C)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CO)C(=O)C(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)C(=O)CNC(=O)C(C)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid?

The InChIKey is KZAVHUBMYOIWNP-QZAOOCPOSA-N. The full InChI is InChI=1S/C136H206N40O36S3.C8H16N2O2S2/c1-70-112(190)152-65-102(181)109(187)98(68-213)147-52-53-148-99(69-214)111(189)110(188)96(66-177)169-132(210)108(75(6)180)172-126(204)91(59-78-33-15-10-16-34-78)167-131(209)107(74(5)179)171-121(199)84(39-21-24-49-139)160-124(202)92(60-79-64-151-81-36-18-17-35-80(79)81)165-123(201)90(58-77-31-13-9-14-32-77)163-122(200)89(57-76-29-11-8-12-30-76)164-125(203)93(61-103(140)182)166-119(197)83(38-20-23-48-138)156-114(192)72(3)173-174-94(62-104(141)183)127(205)170-97(67-178)128(206)168-95(63-105(142)184)134(212)176-55-28-42-100(176)129(207)154-71(2)113(191)157-88(46-56-215-7)116(194)155-73(4)133(211)175-54-27-43-101(175)130(208)162-86(41-26-51-150-136(145)146)118(196)161-87(44-45-106(185)186)120(198)159-85(40-25-50-149-135(143)144)117(195)158-82(115(193)153-70)37-19-22-47-137;1-5(11)6(3-13)10-8(12)7(4-14)9-2/h8-18,29-36,64,70-75,82-101,107-108,147-148,151,173-174,177-180,213-214H,19-28,37-63,65-69,137-139H2,1-7H3,(H2,140,182)(H2,141,183)(H2,142,184)(H,152,190)(H,153,193)(H,154,207)(H,155,194)(H,156,192)(H,157,191)(H,158,195)(H,159,198)(H,160,202)(H,161,196)(H,162,208)(H,163,200)(H,164,203)(H,165,201)(H,166,197)(H,167,209)(H,168,206)(H,169,210)(H,170,205)(H,171,199)(H,172,204)(H,185,186)(H4,143,144,149)(H4,145,146,150);6-7,9,13-14H,3-4H2,1-2H3,(H,10,12)/t70?,71-,72?,73?,74+,75+,82-,83-,84?,85-,86-,87-,88-,89-,90?,91?,92-,93?,94?,95?,96?,97-,98-,99-,100-,101-,107-,108-;6-,7-/m00/s1.

What are the key properties of (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid?

(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid has a molecular weight of 3309.95 g/mol, XLogP of -15.38, 52 rotatable bonds, 49 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(methylamino)-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide;3-[(6S,9S,12S,21S,30S,36S,42S,48S,54S,60R,65R,74S,77S,80S,83S,86S)-30,45,74-tris(4-aminobutyl)-18,24,33-tris(2-amino-2-oxoethyl)-36,39,51-tribenzyl-77,83-bis(3-carbamimidamidopropyl)-48,54-bis[(1R)-1-hydroxyethyl]-21,57-bis(hydroxymethyl)-42-(1H-indol-3-ylmethyl)-3,9,27,71-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,28,31,34,37,40,43,46,49,52,55,58,59,66,67,70,73,76,79,82,85-heptacosaoxo-60,65-bis(sulfanylmethyl)-1,4,7,10,16,19,22,25,26,29,32,35,38,41,44,47,50,53,56,61,64,69,72,75,78,81,84-heptacosazatricyclo[84.3.0.012,16]nonaoctacontan-80-yl]propanoic acid is sourced from PubChem (CID 159282084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).