16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid

C128H194N24O35S — CID 154594015

About 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid (PubChem CID 154594015) has the molecular formula C128H194N24O35S and a molecular weight of 2661.16 g/mol. Its IUPAC name is 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 154594015
• Molecular Formula: C128H194N24O35S
• Molecular Weight: 2661.16 g/mol
• Exact Mass: 2659.39
• IUPAC Name: 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic 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](CC(=O)O)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)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/C128H194N24O35S/c1-11-13-37-100-119(173)140-89(60-76(3)4)114(168)146-98(118(172)139-91(68-110(162)163)116(170)138-88(127(181)182)47-48-105(156)132-51-32-54-185-56-58-187-59-57-186-55-33-52-133-107(158)67-96(128(183)184)136-106(157)41-25-23-21-19-17-15-16-18-20-22-24-26-42-109(160)161)74-188-75-108(159)135-93(62-79-43-45-82(153)46-44-79)122(176)147(8)78(7)112(166)142-95(66-104(131)155)124(178)151-53-31-40-101(151)120(174)145-97(69-130)117(171)143-92(61-77(5)6)125(179)152-72-83(154)65-103(152)121(175)141-90(63-80-70-134-86-36-29-27-34-84(80)86)115(169)137-87(49-50-129)113(167)144-94(123(177)149(10)102(38-14-12-2)126(180)148(100)9)64-81-71-150(73-111(164)165)99-39-30-28-35-85(81)99/h27-30,34-36,39,43-46,70-71,76-78,83,87-98,100-103,134,153-154H,11-26,31-33,37-38,40-42,47-69,72-75,129-130H2,1-10H3,(H2,131,155)(H,132,156)(H,133,158)(H,135,159)(H,136,157)(H,137,169)(H,138,170)(H,139,172)(H,140,173)(H,141,175)(H,142,166)(H,143,171)(H,144,167)(H,145,174)(H,146,168)(H,160,161)(H,162,163)(H,164,165)(H,181,182)(H,183,184)/t78-,83-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,100-,101+,102-,103-/m0/s1
• InChIKey: OFTRTDCOALWIAM-CJAPGYFJSA-N
• XLogP: 1.04
• TPSA: 879.45 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 34
• Rotatable Bonds: 66
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2661.16
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	34

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-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid (CID 154594015) is 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic 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](CC(=O)O)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)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 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid?

The InChIKey is OFTRTDCOALWIAM-CJAPGYFJSA-N. The full InChI is InChI=1S/C128H194N24O35S/c1-11-13-37-100-119(173)140-89(60-76(3)4)114(168)146-98(118(172)139-91(68-110(162)163)116(170)138-88(127(181)182)47-48-105(156)132-51-32-54-185-56-58-187-59-57-186-55-33-52-133-107(158)67-96(128(183)184)136-106(157)41-25-23-21-19-17-15-16-18-20-22-24-26-42-109(160)161)74-188-75-108(159)135-93(62-79-43-45-82(153)46-44-79)122(176)147(8)78(7)112(166)142-95(66-104(131)155)124(178)151-53-31-40-101(151)120(174)145-97(69-130)117(171)143-92(61-77(5)6)125(179)152-72-83(154)65-103(152)121(175)141-90(63-80-70-134-86-36-29-27-34-84(80)86)115(169)137-87(49-50-129)113(167)144-94(123(177)149(10)102(38-14-12-2)126(180)148(100)9)64-81-71-150(73-111(164)165)99-39-30-28-35-85(81)99/h27-30,34-36,39,43-46,70-71,76-78,83,87-98,100-103,134,153-154H,11-26,31-33,37-38,40-42,47-69,72-75,129-130H2,1-10H3,(H2,131,155)(H,132,156)(H,133,158)(H,135,159)(H,136,157)(H,137,169)(H,138,170)(H,139,172)(H,140,173)(H,141,175)(H,142,166)(H,143,171)(H,144,167)(H,145,174)(H,146,168)(H,160,161)(H,162,163)(H,164,165)(H,181,182)(H,183,184)/t78-,83-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,100-,101+,102-,103-/m0/s1.

What are the key properties of 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid?

16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid has a molecular weight of 2661.16 g/mol, XLogP of 1.04, 66 rotatable bonds, 25 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9R,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50S)-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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 154594015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).