2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

C126H193N21O29S — CID 158678081

About 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (PubChem CID 158678081) has the molecular formula C126H193N21O29S and a molecular weight of 2498.11 g/mol. Its IUPAC name is 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 158678081
• Molecular Formula: C126H193N21O29S
• Molecular Weight: 2498.11 g/mol
• Exact Mass: 2496.40
• IUPAC Name: 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic 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)NCCCOCCOCCOCCCCC(=O)CCC(=O)NCCCCCCCCCCC(=O)CCCCCCCCCCCC(C)=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](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C126H193N21O29S/c1-10-12-46-104-119(166)135-95(67-81(3)4)115(162)141-102(114(161)131-59-38-62-175-64-66-176-65-63-174-61-36-34-42-88(151)54-57-110(156)130-58-35-26-22-18-17-21-25-29-41-87(150)40-28-24-20-16-14-15-19-23-27-39-82(5)149)79-177-80-111(157)133-97(68-84-50-52-89(152)53-51-84)122(169)142(7)83(6)113(160)137-99(72-109(129)155)125(172)146-60-37-49-105(146)120(167)139-100(73-127)117(164)134-94(55-56-108(128)154)124(171)147-76-90(153)71-107(147)121(168)136-96(69-85-74-132-93-45-32-30-43-91(85)93)116(163)140-101(78-148)118(165)138-98(123(170)144(9)106(47-13-11-2)126(173)143(104)8)70-86-75-145(77-112(158)159)103-48-33-31-44-92(86)103/h30-33,43-45,48,50-53,74-75,81,83,90,94-102,104-107,132,148,152-153H,10-29,34-42,46-47,49,54-73,76-80,127H2,1-9H3,(H2,128,154)(H2,129,155)(H,130,156)(H,131,161)(H,133,157)(H,134,164)(H,135,166)(H,136,168)(H,137,160)(H,138,165)(H,139,167)(H,140,163)(H,141,162)(H,158,159)/t83-,90+,94-,95-,96-,97-,98-,99-,100-,101-,102-,104-,105-,106-,107-/m0/s1
• InChIKey: IETUKTOWKOTMDK-NBWLUZLDSA-N
• XLogP: 5.17
• TPSA: 731.46 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 65
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2498.11
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (CID 158678081) is 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic 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)NCCCOCCOCCOCCCCC(=O)CCC(=O)NCCCCCCCCCCC(=O)CCCCCCCCCCCC(C)=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](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is IETUKTOWKOTMDK-NBWLUZLDSA-N. The full InChI is InChI=1S/C126H193N21O29S/c1-10-12-46-104-119(166)135-95(67-81(3)4)115(162)141-102(114(161)131-59-38-62-175-64-66-176-65-63-174-61-36-34-42-88(151)54-57-110(156)130-58-35-26-22-18-17-21-25-29-41-87(150)40-28-24-20-16-14-15-19-23-27-39-82(5)149)79-177-80-111(157)133-97(68-84-50-52-89(152)53-51-84)122(169)142(7)83(6)113(160)137-99(72-109(129)155)125(172)146-60-37-49-105(146)120(167)139-100(73-127)117(164)134-94(55-56-108(128)154)124(171)147-76-90(153)71-107(147)121(168)136-96(69-85-74-132-93-45-32-30-43-91(85)93)116(163)140-101(78-148)118(165)138-98(123(170)144(9)106(47-13-11-2)126(173)143(104)8)70-86-75-145(77-112(158)159)103-48-33-31-44-92(86)103/h30-33,43-45,48,50-53,74-75,81,83,90,94-102,104-107,132,148,152-153H,10-29,34-42,46-47,49,54-73,76-80,127H2,1-9H3,(H2,128,154)(H2,129,155)(H,130,156)(H,131,161)(H,133,157)(H,134,164)(H,135,166)(H,136,168)(H,137,160)(H,138,165)(H,139,167)(H,140,163)(H,141,162)(H,158,159)/t83-,90+,94-,95-,96-,97-,98-,99-,100-,101-,102-,104-,105-,106-,107-/m0/s1.

What are the key properties of 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 2498.11 g/mol, XLogP of 5.17, 65 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-27-[3-[2-[2-[8-(11,23-dioxotetracosylamino)-5,8-dioxooctoxy]ethoxy]ethoxy]propylcarbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(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]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 158678081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).