11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid

C117H175N25O28S — CID 147420860

About 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid

11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid (PubChem CID 147420860) has the molecular formula C117H175N25O28S and a molecular weight of 2411.90 g/mol. Its IUPAC name is 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid
• PubChem CID: 147420860
• Molecular Formula: C117H175N25O28S
• Molecular Weight: 2411.90 g/mol
• Exact Mass: 2410.28
• IUPAC Name: 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2cn(CC(=O)O)c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCCCOCCOCCOCCCCC(=O)CCC(=O)NCCCCCCCCCCC(=O)O)NC1=O
• InChI: InChI=1S/C117H175N25O28S/c1-7-9-36-94-109(160)129-84(35-27-49-125-117(120)121)105(156)136-92(104(155)124-50-29-53-169-55-57-170-56-54-168-52-26-23-30-78(144)45-46-99(148)123-48-25-16-14-12-11-13-15-17-40-101(150)151)70-171-71-100(149)128-88(58-74-41-43-79(145)44-42-74)112(163)137(4)73(3)103(154)133-90(63-98(119)147)115(166)141-51-28-39-95(141)110(161)132-87(61-77-65-122-72-127-77)107(158)130-85(34-22-24-47-118)114(165)142-67-80(146)62-97(142)111(162)131-86(59-75-64-126-83-33-20-18-31-81(75)83)106(157)135-91(69-143)108(159)134-89(113(164)139(6)96(37-10-8-2)116(167)138(94)5)60-76-66-140(68-102(152)153)93-38-21-19-32-82(76)93/h18-21,31-33,38,41-44,64-66,72-73,80,84-92,94-97,126,143,145-146H,7-17,22-30,34-37,39-40,45-63,67-71,118H2,1-6H3,(H2,119,147)(H,122,127)(H,123,148)(H,124,155)(H,128,149)(H,129,160)(H,130,158)(H,131,162)(H,132,161)(H,133,154)(H,134,159)(H,135,157)(H,136,156)(H,150,151)(H,152,153)(H4,120,121,125)/t73-,80+,84-,85-,86-,87-,88-,89-,90-,91-,92-,94-,95-,96-,97-/m0/s1
• InChIKey: DSLJABDIQQERGV-SUQUWCRWSA-N
• XLogP: 0.90
• TPSA: 782.11 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2411.90
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid?

The IUPAC name of 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid (CID 147420860) is 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid.

What is the SMILES notation for 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid?

The canonical SMILES for 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2cn(CC(=O)O)c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCCCOCCOCCOCCCCC(=O)CCC(=O)NCCCCCCCCCCC(=O)O)NC1=O.

What is the InChIKey of 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid?

The InChIKey is DSLJABDIQQERGV-SUQUWCRWSA-N. The full InChI is InChI=1S/C117H175N25O28S/c1-7-9-36-94-109(160)129-84(35-27-49-125-117(120)121)105(156)136-92(104(155)124-50-29-53-169-55-57-170-56-54-168-52-26-23-30-78(144)45-46-99(148)123-48-25-16-14-12-11-13-15-17-40-101(150)151)70-171-71-100(149)128-88(58-74-41-43-79(145)44-42-74)112(163)137(4)73(3)103(154)133-90(63-98(119)147)115(166)141-51-28-39-95(141)110(161)132-87(61-77-65-122-72-127-77)107(158)130-85(34-22-24-47-118)114(165)142-67-80(146)62-97(142)111(162)131-86(59-75-64-126-83-33-20-18-31-81(75)83)106(157)135-91(69-143)108(159)134-89(113(164)139(6)96(37-10-8-2)116(167)138(94)5)60-76-66-140(68-102(152)153)93-38-21-19-32-82(76)93/h18-21,31-33,38,41-44,64-66,72-73,80,84-92,94-97,126,143,145-146H,7-17,22-30,34-37,39-40,45-63,67-71,118H2,1-6H3,(H2,119,147)(H,122,127)(H,123,148)(H,124,155)(H,128,149)(H,129,160)(H,130,158)(H,131,162)(H,132,161)(H,133,154)(H,134,159)(H,135,157)(H,136,156)(H,150,151)(H,152,153)(H4,120,121,125)/t73-,80+,84-,85-,86-,87-,88-,89-,90-,91-,92-,94-,95-,96-,97-/m0/s1.

What are the key properties of 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid?

11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid has a molecular weight of 2411.90 g/mol, XLogP of 0.90, 57 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[8-[2-[2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]propoxy]ethoxy]ethoxy]-4-oxooctanoyl]amino]undecanoic acid is sourced from PubChem (CID 147420860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).