18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid

C116H172N24O27S — CID 134383733

About 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid

18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid (PubChem CID 134383733) has the molecular formula C116H172N24O27S and a molecular weight of 2366.86 g/mol. Its IUPAC name is 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 134383733
• Molecular Formula: C116H172N24O27S
• Molecular Weight: 2366.86 g/mol
• Exact Mass: 2365.25
• IUPAC Name: 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic 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)N[C@@H](Cc2cn(CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)nn2)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/C116H172N24O27S/c1-11-13-37-92-107(156)124-82(52-68(3)4)103(152)131-90(106(155)129-88(116(166)167)57-74-63-138(133-132-74)51-48-81(115(164)165)121-97(144)41-27-25-23-21-19-17-15-16-18-20-22-24-26-28-42-99(146)147)66-168-67-98(145)122-85(54-71-43-45-75(141)46-44-71)110(159)134(8)70(7)101(150)126-87(59-96(119)143)112(161)139-50-33-40-93(139)108(157)130-89(60-118)105(154)127-84(53-69(5)6)113(162)140-64-76(142)58-95(140)109(158)125-83(55-72-61-120-79-36-31-29-34-77(72)79)104(153)123-80(47-49-117)102(151)128-86(111(160)136(10)94(38-14-12-2)114(163)135(92)9)56-73-62-137(65-100(148)149)91-39-32-30-35-78(73)91/h29-32,34-36,39,43-46,61-63,68-70,76,80-90,92-95,120,141-142H,11-28,33,37-38,40-42,47-60,64-67,117-118H2,1-10H3,(H2,119,143)(H,121,144)(H,122,145)(H,123,153)(H,124,156)(H,125,158)(H,126,150)(H,127,154)(H,128,151)(H,129,155)(H,130,157)(H,131,152)(H,146,147)(H,148,149)(H,164,165)(H,166,167)/t70-,76+,80-,81?,82-,83-,84-,85-,86-,87-,88-,89-,90-,92-,93-,94-,95-/m0/s1
• InChIKey: YBJSYCNPJIOYGI-DASXWRRYSA-N
• XLogP: 2.85
• TPSA: 757.87 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 50
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2366.86
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid (CID 134383733) is 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic 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)N[C@@H](Cc2cn(CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)nn2)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 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid?

The InChIKey is YBJSYCNPJIOYGI-DASXWRRYSA-N. The full InChI is InChI=1S/C116H172N24O27S/c1-11-13-37-92-107(156)124-82(52-68(3)4)103(152)131-90(106(155)129-88(116(166)167)57-74-63-138(133-132-74)51-48-81(115(164)165)121-97(144)41-27-25-23-21-19-17-15-16-18-20-22-24-26-28-42-99(146)147)66-168-67-98(145)122-85(54-71-43-45-75(141)46-44-71)110(159)134(8)70(7)101(150)126-87(59-96(119)143)112(161)139-50-33-40-93(139)108(157)130-89(60-118)105(154)127-84(53-69(5)6)113(162)140-64-76(142)58-95(140)109(158)125-83(55-72-61-120-79-36-31-29-34-77(72)79)104(153)123-80(47-49-117)102(151)128-86(111(160)136(10)94(38-14-12-2)114(163)135(92)9)56-73-62-137(65-100(148)149)91-39-32-30-35-78(73)91/h29-32,34-36,39,43-46,61-63,68-70,76,80-90,92-95,120,141-142H,11-28,33,37-38,40-42,47-60,64-67,117-118H2,1-10H3,(H2,119,143)(H,121,144)(H,122,145)(H,123,153)(H,124,156)(H,125,158)(H,126,150)(H,127,154)(H,128,151)(H,129,155)(H,130,157)(H,131,152)(H,146,147)(H,148,149)(H,164,165)(H,166,167)/t70-,76+,80-,81?,82-,83-,84-,85-,86-,87-,88-,89-,90-,92-,93-,94-,95-/m0/s1.

What are the key properties of 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid?

18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid has a molecular weight of 2366.86 g/mol, XLogP of 2.85, 50 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[3-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,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-carboxyethyl]triazol-1-yl]-1-carboxypropyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 134383733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).