16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid

C114H160N26O30S — CID 134383689

About 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid (PubChem CID 134383689) has the molecular formula C114H160N26O30S and a molecular weight of 2406.75 g/mol. Its IUPAC name is 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 134383689
• Molecular Formula: C114H160N26O30S
• Molecular Weight: 2406.75 g/mol
• Exact Mass: 2405.15
• IUPAC Name: 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic 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)NCC(=O)N[C@@H](Cc2cn(CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)nn2)C(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)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](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C114H160N26O30S/c1-7-9-32-88-106(161)125-77(42-44-97(150)151)102(157)132-87(101(156)120-58-94(146)123-80(99(116)154)52-70-59-138(134-133-70)47-45-79(114(169)170)122-93(145)35-21-19-17-15-13-11-12-14-16-18-20-22-36-96(148)149)62-171-63-95(147)124-83(48-66-37-39-71(142)40-38-66)109(164)135(4)65(3)100(155)129-85(54-98(152)153)112(167)139-46-27-34-89(139)107(162)128-82(51-69-57-117-64-121-69)104(159)126-78(41-43-92(115)144)111(166)140-60-72(143)53-91(140)108(163)127-81(49-67-55-118-75-30-25-23-28-73(67)75)103(158)131-86(61-141)105(160)130-84(50-68-56-119-76-31-26-24-29-74(68)76)110(165)137(6)90(33-10-8-2)113(168)136(88)5/h23-26,28-31,37-40,55-57,59,64-65,72,77-91,118-119,141-143H,7-22,27,32-36,41-54,58,60-63H2,1-6H3,(H2,115,144)(H2,116,154)(H,117,121)(H,120,156)(H,122,145)(H,123,146)(H,124,147)(H,125,161)(H,126,159)(H,127,163)(H,128,162)(H,129,155)(H,130,160)(H,131,158)(H,132,157)(H,148,149)(H,150,151)(H,152,153)(H,169,170)/t65-,72+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1
• InChIKey: HTVJLWKUZBWGRA-JLLYTZOUSA-N
• XLogP: -0.68
• TPSA: 837.79 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 50
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2406.75
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	24
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 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid (CID 134383689) is 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic 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)NCC(=O)N[C@@H](Cc2cn(CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)nn2)C(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)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](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid?

The InChIKey is HTVJLWKUZBWGRA-JLLYTZOUSA-N. The full InChI is InChI=1S/C114H160N26O30S/c1-7-9-32-88-106(161)125-77(42-44-97(150)151)102(157)132-87(101(156)120-58-94(146)123-80(99(116)154)52-70-59-138(134-133-70)47-45-79(114(169)170)122-93(145)35-21-19-17-15-13-11-12-14-16-18-20-22-36-96(148)149)62-171-63-95(147)124-83(48-66-37-39-71(142)40-38-66)109(164)135(4)65(3)100(155)129-85(54-98(152)153)112(167)139-46-27-34-89(139)107(162)128-82(51-69-57-117-64-121-69)104(159)126-78(41-43-92(115)144)111(166)140-60-72(143)53-91(140)108(163)127-81(49-67-55-118-75-30-25-23-28-73(67)75)103(158)131-86(61-141)105(160)130-84(50-68-56-119-76-31-26-24-29-74(68)76)110(165)137(6)90(33-10-8-2)113(168)136(88)5/h23-26,28-31,37-40,55-57,59,64-65,72,77-91,118-119,141-143H,7-22,27,32-36,41-54,58,60-63H2,1-6H3,(H2,115,144)(H2,116,154)(H,117,121)(H,120,156)(H,122,145)(H,123,146)(H,124,147)(H,125,161)(H,126,159)(H,127,163)(H,128,162)(H,129,155)(H,130,160)(H,131,158)(H,132,157)(H,148,149)(H,150,151)(H,152,153)(H,169,170)/t65-,72+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1.

What are the key properties of 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid?

16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid has a molecular weight of 2406.75 g/mol, XLogP of -0.68, 50 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S)-3-[4-[(2S)-3-amino-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(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]acetyl]amino]-3-oxopropyl]triazol-1-yl]-1-carboxypropyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 134383689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).