2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid

C117H170N22O29S — CID 158098838

About 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid

2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid (PubChem CID 158098838) has the molecular formula C117H170N22O29S and a molecular weight of 2380.84 g/mol. Its IUPAC name is 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid
• PubChem CID: 158098838
• Molecular Formula: C117H170N22O29S
• Molecular Weight: 2380.84 g/mol
• Exact Mass: 2379.22
• IUPAC Name: 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc2cn(CCC(CC(=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)C[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/C117H170N22O29S/c1-9-11-36-93-109(158)124-83(45-46-101(148)149)105(154)130-91(108(157)128-89(117(167)168)58-76-64-137(132-131-76)51-48-72(116(165)166)55-78(141)32-25-23-21-19-17-15-13-14-16-18-20-22-24-26-40-100(146)147)67-169-68-99(145)122-86(53-71-41-43-77(140)44-42-71)111(160)133(6)70(5)103(152)125-88(60-98(120)144)113(162)138-50-31-39-94(138)110(159)129-90(61-119)107(156)126-85(52-69(3)4)114(163)139-65-79(142)59-96(139)97(143)57-73(54-74-62-121-82-35-29-27-33-80(74)82)104(153)123-84(47-49-118)106(155)127-87(112(161)135(8)95(37-12-10-2)115(164)134(93)7)56-75-63-136(66-102(150)151)92-38-30-28-34-81(75)92/h27-30,33-35,38,41-44,62-64,69-70,72-73,79,83-91,93-96,121,140,142H,9-26,31-32,36-37,39-40,45-61,65-68,118-119H2,1-8H3,(H2,120,144)(H,122,145)(H,123,153)(H,124,158)(H,125,152)(H,126,156)(H,127,155)(H,128,157)(H,129,159)(H,130,154)(H,146,147)(H,148,149)(H,150,151)(H,165,166)(H,167,168)/t70-,72?,73+,79+,83-,84-,85-,86-,87-,88-,89-,90-,91-,93-,94-,95-,96-/m0/s1
• InChIKey: FOZUTTFHPDPTFG-ASANDLCSSA-N
• XLogP: 3.85
• TPSA: 771.11 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 52
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2380.84
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	20
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-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid?

The IUPAC name of 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid (CID 158098838) is 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid.

What is the SMILES notation for 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid?

The canonical SMILES for 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc2cn(CCC(CC(=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)C[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 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid?

The InChIKey is FOZUTTFHPDPTFG-ASANDLCSSA-N. The full InChI is InChI=1S/C117H170N22O29S/c1-9-11-36-93-109(158)124-83(45-46-101(148)149)105(154)130-91(108(157)128-89(117(167)168)58-76-64-137(132-131-76)51-48-72(116(165)166)55-78(141)32-25-23-21-19-17-15-13-14-16-18-20-22-24-26-40-100(146)147)67-169-68-99(145)122-86(53-71-41-43-77(140)44-42-71)111(160)133(6)70(5)103(152)125-88(60-98(120)144)113(162)138-50-31-39-94(138)110(159)129-90(61-119)107(156)126-85(52-69(3)4)114(163)139-65-79(142)59-96(139)97(143)57-73(54-74-62-121-82-35-29-27-33-80(74)82)104(153)123-84(47-49-118)106(155)127-87(112(161)135(8)95(37-12-10-2)115(164)134(93)7)56-75-63-136(66-102(150)151)92-38-30-28-34-81(75)92/h27-30,33-35,38,41-44,62-64,69-70,72-73,79,83-91,93-96,121,140,142H,9-26,31-32,36-37,39-40,45-61,65-68,118-119H2,1-8H3,(H2,120,144)(H,122,145)(H,123,153)(H,124,158)(H,125,152)(H,126,156)(H,127,155)(H,128,157)(H,129,159)(H,130,154)(H,146,147)(H,148,149)(H,150,151)(H,165,166)(H,167,168)/t70-,72?,73+,79+,83-,84-,85-,86-,87-,88-,89-,90-,91-,93-,94-,95-,96-/m0/s1.

What are the key properties of 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid?

2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid has a molecular weight of 2380.84 g/mol, XLogP of 3.85, 52 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]-2-carboxyethyl]triazol-1-yl]ethyl]-4-oxohenicosanedioic acid is sourced from PubChem (CID 158098838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).