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

C132H203N23O33S — CID 159258174

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

20-[[(1S)-4-[3-[2-[2-[3-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 159258174) has the molecular formula C132H203N23O33S and a molecular weight of 2672.27 g/mol. Its IUPAC name is 20-[[(1S)-4-[3-[2-[2-[3-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-4-[3-[2-[2-[3-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 159258174
• Molecular Formula: C132H203N23O33S
• Molecular Weight: 2672.27 g/mol
• Exact Mass: 2670.46
• IUPAC Name: 20-[[(1S)-4-[3-[2-[2-[3-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]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](CCC(=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)N2CCCC2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2CC(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/C132H203N23O33S/c1-11-13-41-106-124(176)143-97(66-82(3)4)121(173)149-104(119(171)139-76-90(157)69-86(49-54-115(165)166)118(170)137-58-37-61-187-63-65-188-64-62-186-60-36-57-136-111(160)53-52-96(132(184)185)140-112(161)45-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-46-114(163)164)80-189-81-113(162)141-100(68-85-47-50-89(156)51-48-85)127(179)150(8)84(7)117(169)145-102(73-110(135)159)129(181)154-59-35-44-107(154)125(177)148-103(74-134)123(175)146-99(67-83(5)6)130(182)155-78-91(158)72-109(155)126(178)144-98(70-87-75-138-94-40-33-31-38-92(87)94)122(174)142-95(55-56-133)120(172)147-101(128(180)152(10)108(42-14-12-2)131(183)151(106)9)71-88-77-153(79-116(167)168)105-43-34-32-39-93(88)105/h31-34,38-40,43,47-48,50-51,75,77,82-84,86,91,95-104,106-109,138,156,158H,11-30,35-37,41-42,44-46,49,52-74,76,78-81,133-134H2,1-10H3,(H2,135,159)(H,136,160)(H,137,170)(H,139,171)(H,140,161)(H,141,162)(H,142,174)(H,143,176)(H,144,178)(H,145,169)(H,146,175)(H,147,172)(H,148,177)(H,149,173)(H,163,164)(H,165,166)(H,167,168)(H,184,185)/t84-,86+,91?,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,106-,107?,108-,109?/m0/s1
• InChIKey: KWEBIBIGFUKHEV-BNASVZRUSA-N
• XLogP: 4.23
• TPSA: 830.12 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 33
• Rotatable Bonds: 70
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2672.27
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	23
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-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[(1S)-4-[3-[2-[2-[3-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 159258174) is 20-[[(1S)-4-[3-[2-[2-[3-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]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-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[(1S)-4-[3-[2-[2-[3-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]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](CCC(=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)N2CCCC2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2CC(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-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The InChIKey is KWEBIBIGFUKHEV-BNASVZRUSA-N. The full InChI is InChI=1S/C132H203N23O33S/c1-11-13-41-106-124(176)143-97(66-82(3)4)121(173)149-104(119(171)139-76-90(157)69-86(49-54-115(165)166)118(170)137-58-37-61-187-63-65-188-64-62-186-60-36-57-136-111(160)53-52-96(132(184)185)140-112(161)45-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-46-114(163)164)80-189-81-113(162)141-100(68-85-47-50-89(156)51-48-85)127(179)150(8)84(7)117(169)145-102(73-110(135)159)129(181)154-59-35-44-107(154)125(177)148-103(74-134)123(175)146-99(67-83(5)6)130(182)155-78-91(158)72-109(155)126(178)144-98(70-87-75-138-94-40-33-31-38-92(87)94)122(174)142-95(55-56-133)120(172)147-101(128(180)152(10)108(42-14-12-2)131(183)151(106)9)71-88-77-153(79-116(167)168)105-43-34-32-39-93(88)105/h31-34,38-40,43,47-48,50-51,75,77,82-84,86,91,95-104,106-109,138,156,158H,11-30,35-37,41-42,44-46,49,52-74,76,78-81,133-134H2,1-10H3,(H2,135,159)(H,136,160)(H,137,170)(H,139,171)(H,140,161)(H,141,162)(H,142,174)(H,143,176)(H,144,178)(H,145,169)(H,146,175)(H,147,172)(H,148,177)(H,149,173)(H,163,164)(H,165,166)(H,167,168)(H,184,185)/t84-,86+,91?,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,106-,107?,108-,109?/m0/s1.

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

20-[[(1S)-4-[3-[2-[2-[3-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 2672.27 g/mol, XLogP of 4.23, 70 rotatable bonds, 23 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-4-[3-[2-[2-[3-[[(2R)-5-[[(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-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-(2-carboxyethyl)-4-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 159258174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).