20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid

C136H208N24O36S — CID 147186135

About 20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid

20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 147186135) has the molecular formula C136H208N24O36S and a molecular weight of 2787.36 g/mol. Its IUPAC name is 20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 147186135
• Molecular Formula: C136H208N24O36S
• Molecular Weight: 2787.36 g/mol
• Exact Mass: 2785.49
• IUPAC Name: 20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]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)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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)C[C@@H]2C(=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/C136H208N24O36S/c1-11-13-41-108-127(182)148-99(66-83(3)4)124(179)154-106(122(177)143-77-91(162)69-87(72-118(171)172)121(176)147-98(136(192)193)52-54-114(166)141-58-37-61-195-63-65-196-64-62-194-60-36-57-140-113(165)53-51-97(135(190)191)144-115(167)45-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-46-117(169)170)81-197-82-116(168)145-102(68-86-47-49-90(161)50-48-86)130(185)155(8)85(7)120(175)150-104(74-112(139)164)132(187)159-59-35-44-109(159)128(183)153-105(75-138)126(181)151-101(67-84(5)6)133(188)160-79-92(163)73-111(160)129(184)149-100(70-88-76-142-95-40-33-31-38-93(88)95)125(180)146-96(55-56-137)123(178)152-103(131(186)157(10)110(42-14-12-2)134(189)156(108)9)71-89-78-158(80-119(173)174)107-43-34-32-39-94(89)107/h31-34,38-40,43,47-50,76,78,83-85,87,92,96-106,108-111,142,161,163H,11-30,35-37,41-42,44-46,51-75,77,79-82,137-138H2,1-10H3,(H2,139,164)(H,140,165)(H,141,166)(H,143,177)(H,144,167)(H,145,168)(H,146,180)(H,147,176)(H,148,182)(H,149,184)(H,150,175)(H,151,181)(H,152,178)(H,153,183)(H,154,179)(H,169,170)(H,171,172)(H,173,174)(H,190,191)(H,192,193)/t85-,87-,92+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,108-,109-,110-,111+/m0/s1
• InChIKey: CANJFCQEHJZZAE-UETSCYDFSA-N
• XLogP: 3.19
• TPSA: 896.52 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 35
• Rotatable Bonds: 74
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2787.36
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	35

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-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 147186135) is 20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]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-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]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)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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)C[C@@H]2C(=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-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The InChIKey is CANJFCQEHJZZAE-UETSCYDFSA-N. The full InChI is InChI=1S/C136H208N24O36S/c1-11-13-41-108-127(182)148-99(66-83(3)4)124(179)154-106(122(177)143-77-91(162)69-87(72-118(171)172)121(176)147-98(136(192)193)52-54-114(166)141-58-37-61-195-63-65-196-64-62-194-60-36-57-140-113(165)53-51-97(135(190)191)144-115(167)45-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-46-117(169)170)81-197-82-116(168)145-102(68-86-47-49-90(161)50-48-86)130(185)155(8)85(7)120(175)150-104(74-112(139)164)132(187)159-59-35-44-109(159)128(183)153-105(75-138)126(181)151-101(67-84(5)6)133(188)160-79-92(163)73-111(160)129(184)149-100(70-88-76-142-95-40-33-31-38-93(88)95)125(180)146-96(55-56-137)123(178)152-103(131(186)157(10)110(42-14-12-2)134(189)156(108)9)71-89-78-158(80-119(173)174)107-43-34-32-39-94(89)107/h31-34,38-40,43,47-50,76,78,83-85,87,92,96-106,108-111,142,161,163H,11-30,35-37,41-42,44-46,51-75,77,79-82,137-138H2,1-10H3,(H2,139,164)(H,140,165)(H,141,166)(H,143,177)(H,144,167)(H,145,168)(H,146,180)(H,147,176)(H,148,182)(H,149,184)(H,150,175)(H,151,181)(H,152,178)(H,153,183)(H,154,179)(H,169,170)(H,171,172)(H,173,174)(H,190,191)(H,192,193)/t85-,87-,92+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,108-,109-,110-,111+/m0/s1.

What are the key properties of 20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 2787.36 g/mol, XLogP of 3.19, 74 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-5-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,50R)-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]-2-(carboxymethyl)-4-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 147186135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).