20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid

C130H200N24O33S — CID 134383674

About 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid

20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 134383674) has the molecular formula C130H200N24O33S and a molecular weight of 2659.23 g/mol. Its IUPAC name is 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 134383674
• Molecular Formula: C130H200N24O33S
• Molecular Weight: 2659.23 g/mol
• Exact Mass: 2657.44
• IUPAC Name: 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@@H](O)CC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C130H200N24O33S/c1-11-13-41-103-122(175)142-93(64-80(3)4)119(172)148-101(117(170)137-74-110(160)139-95(71-113(164)165)116(169)135-56-37-59-186-61-63-187-62-60-185-58-36-55-134-108(158)52-51-92(130(183)184)138-109(159)45-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-46-112(162)163)78-188-79-111(161)140-97(66-83-47-49-86(155)50-48-83)125(178)149(8)82(7)115(168)144-99(70-107(133)157)127(180)153-57-35-44-104(153)123(176)147-100(72-132)121(174)145-96(65-81(5)6)128(181)154-76-87(156)69-106(154)124(177)143-94(67-84-73-136-90-40-33-31-38-88(84)90)120(173)141-91(53-54-131)118(171)146-98(126(179)151(10)105(42-14-12-2)129(182)150(103)9)68-85-75-152(77-114(166)167)102-43-34-32-39-89(85)102/h31-34,38-40,43,47-50,73,75,80-82,87,91-101,103-106,136,155-156H,11-30,35-37,41-42,44-46,51-72,74,76-79,131-132H2,1-10H3,(H2,133,157)(H,134,158)(H,135,169)(H,137,170)(H,138,159)(H,139,160)(H,140,161)(H,141,173)(H,142,175)(H,143,177)(H,144,168)(H,145,174)(H,146,171)(H,147,176)(H,148,172)(H,162,163)(H,164,165)(H,166,167)(H,183,184)/t82-,87-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-,104+,105-,106?/m0/s1
• InChIKey: CHOJWLJBQFHUEG-JNXWPMKPSA-N
• XLogP: 2.75
• TPSA: 842.15 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 33
• Rotatable Bonds: 68
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2659.23
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 134383674) is 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@@H](O)CC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The InChIKey is CHOJWLJBQFHUEG-JNXWPMKPSA-N. The full InChI is InChI=1S/C130H200N24O33S/c1-11-13-41-103-122(175)142-93(64-80(3)4)119(172)148-101(117(170)137-74-110(160)139-95(71-113(164)165)116(169)135-56-37-59-186-61-63-187-62-60-185-58-36-55-134-108(158)52-51-92(130(183)184)138-109(159)45-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-46-112(162)163)78-188-79-111(161)140-97(66-83-47-49-86(155)50-48-83)125(178)149(8)82(7)115(168)144-99(70-107(133)157)127(180)153-57-35-44-104(153)123(176)147-100(72-132)121(174)145-96(65-81(5)6)128(181)154-76-87(156)69-106(154)124(177)143-94(67-84-73-136-90-40-33-31-38-88(84)90)120(173)141-91(53-54-131)118(171)146-98(126(179)151(10)105(42-14-12-2)129(182)150(103)9)68-85-75-152(77-114(166)167)102-43-34-32-39-89(85)102/h31-34,38-40,43,47-50,73,75,80-82,87,91-101,103-106,136,155-156H,11-30,35-37,41-42,44-46,51-72,74,76-79,131-132H2,1-10H3,(H2,133,157)(H,134,158)(H,135,169)(H,137,170)(H,138,159)(H,139,160)(H,140,161)(H,141,173)(H,142,175)(H,143,177)(H,144,168)(H,145,174)(H,146,171)(H,147,176)(H,148,172)(H,162,163)(H,164,165)(H,166,167)(H,183,184)/t82-,87-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-,104+,105-,106?/m0/s1.

What are the key properties of 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 2659.23 g/mol, XLogP of 2.75, 68 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-4-[3-[2-[2-[3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50S)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 134383674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).