(2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid

C116H174N24O26S — CID 158873737

About (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid

(2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid (PubChem CID 158873737) has the molecular formula C116H174N24O26S and a molecular weight of 2352.88 g/mol. Its IUPAC name is (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid
• PubChem CID: 158873737
• Molecular Formula: C116H174N24O26S
• Molecular Weight: 2352.88 g/mol
• Exact Mass: 2351.28
• IUPAC Name: (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid
• SMILES: [H]/N=N/C(=C\NCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=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](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(N)=O
• InChI: InChI=1S/C116H174N24O26S/c1-12-15-18-19-20-21-22-23-24-25-26-27-28-41-98(146)124-81(116(165)166)46-47-121-60-75(134-120)55-82(102(119)151)125-99(147)61-123-105(154)90-66-167-67-100(148)126-85(51-71-42-44-76(142)45-43-71)111(160)135(9)70(8)103(152)128-87(57-97(118)145)113(162)139-48-33-40-93(139)110(159)131-88(58-117)107(156)129-84(50-69(6)7)114(163)140-63-77(143)56-95(140)96(144)54-72(52-73-59-122-80-36-31-29-34-78(73)80)104(153)132-89(65-141)108(157)130-86(53-74-62-138(64-101(149)150)91-39-32-30-35-79(74)91)112(161)137(11)94(38-17-14-3)115(164)136(10)92(37-16-13-2)109(158)127-83(49-68(4)5)106(155)133-90/h29-32,34-36,39,42-45,59-60,62,68-70,72,77,81-90,92-95,120-122,141-143H,12-28,33,37-38,40-41,46-58,61,63-67,117H2,1-11H3,(H2,118,145)(H2,119,151)(H,123,154)(H,124,146)(H,125,147)(H,126,148)(H,127,158)(H,128,152)(H,129,156)(H,130,157)(H,131,159)(H,132,153)(H,133,155)(H,149,150)(H,165,166)/b75-60-,134-120+/t70-,72+,77-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,92-,93-,94-,95-/m0/s1
• InChIKey: JCEBFRLFIZCAHM-ZOFLQENYSA-N
• XLogP: 3.27
• TPSA: 755.17 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 50
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2352.88
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid?

The IUPAC name of (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid (CID 158873737) is (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid.

What is the SMILES notation for (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid?

The canonical SMILES for (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid is [H]/N=N/C(=C\NCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=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](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(N)=O.

What is the InChIKey of (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid?

The InChIKey is JCEBFRLFIZCAHM-ZOFLQENYSA-N. The full InChI is InChI=1S/C116H174N24O26S/c1-12-15-18-19-20-21-22-23-24-25-26-27-28-41-98(146)124-81(116(165)166)46-47-121-60-75(134-120)55-82(102(119)151)125-99(147)61-123-105(154)90-66-167-67-100(148)126-85(51-71-42-44-76(142)45-43-71)111(160)135(9)70(8)103(152)128-87(57-97(118)145)113(162)139-48-33-40-93(139)110(159)131-88(58-117)107(156)129-84(50-69(6)7)114(163)140-63-77(143)56-95(140)96(144)54-72(52-73-59-122-80-36-31-29-34-78(73)80)104(153)132-89(65-141)108(157)130-86(53-74-62-138(64-101(149)150)91-39-32-30-35-79(74)91)112(161)137(11)94(38-17-14-3)115(164)136(10)92(37-16-13-2)109(158)127-83(49-68(4)5)106(155)133-90/h29-32,34-36,39,42-45,59-60,62,68-70,72,77,81-90,92-95,120-122,141-143H,12-28,33,37-38,40-41,46-58,61,63-67,117H2,1-11H3,(H2,118,145)(H2,119,151)(H,123,154)(H,124,146)(H,125,147)(H,126,148)(H,127,158)(H,128,152)(H,129,156)(H,130,157)(H,131,159)(H,132,153)(H,133,155)(H,149,150)(H,165,166)/b75-60-,134-120+/t70-,72+,77-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,92-,93-,94-,95-/m0/s1.

What are the key properties of (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid?

(2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid has a molecular weight of 2352.88 g/mol, XLogP of 3.27, 50 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(Z,4S)-5-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50S)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-42-(hydroxymethyl)-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-2-diazenyl-5-oxopent-1-enyl]amino]-2-(hexadecanoylamino)butanoic acid is sourced from PubChem (CID 158873737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).