16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid

C129H195N25O36S — CID 147523927

About 16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid (PubChem CID 147523927) has the molecular formula C129H195N25O36S and a molecular weight of 2704.18 g/mol. Its IUPAC name is 16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 147523927
• Molecular Formula: C129H195N25O36S
• Molecular Weight: 2704.18 g/mol
• Exact Mass: 2702.39
• IUPAC Name: 16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]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)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=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/C129H195N25O36S/c1-11-13-37-100-120(176)141-88(58-76(3)4)116(172)148-98(114(170)136-70-108(161)137-90(67-111(165)166)118(174)146-96(129(186)187)66-107(160)134-50-33-53-189-55-57-190-56-54-188-52-32-49-133-106(159)65-95(128(184)185)139-105(158)41-25-23-21-19-17-15-16-18-20-22-24-26-42-110(163)164)74-191-75-109(162)138-92(60-79-43-45-82(155)46-44-79)123(179)149(8)78(7)113(169)143-94(64-104(132)157)125(181)153-51-31-40-101(153)121(177)147-97(68-131)119(175)144-91(59-77(5)6)126(182)154-72-83(156)63-103(154)122(178)142-89(61-80-69-135-86-36-29-27-34-84(80)86)117(173)140-87(47-48-130)115(171)145-93(124(180)151(10)102(38-14-12-2)127(183)150(100)9)62-81-71-152(73-112(167)168)99-39-30-28-35-85(81)99/h27-30,34-36,39,43-46,69,71,76-78,83,87-98,100-103,135,155-156H,11-26,31-33,37-38,40-42,47-68,70,72-75,130-131H2,1-10H3,(H2,132,157)(H,133,159)(H,134,160)(H,136,170)(H,137,161)(H,138,162)(H,139,158)(H,140,173)(H,141,176)(H,142,178)(H,143,169)(H,144,175)(H,145,171)(H,146,174)(H,147,177)(H,148,172)(H,163,164)(H,165,166)(H,167,168)(H,184,185)(H,186,187)/t78-,83-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,100-,101+,102-,103-/m0/s1
• InChIKey: FLSCYDJNPCSFGE-WFXAIXAASA-N
• XLogP: -0.24
• TPSA: 908.55 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 35
• Rotatable Bonds: 67
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2704.18
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	35

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-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid (CID 147523927) is 16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]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-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]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)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=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-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid?

The InChIKey is FLSCYDJNPCSFGE-WFXAIXAASA-N. The full InChI is InChI=1S/C129H195N25O36S/c1-11-13-37-100-120(176)141-88(58-76(3)4)116(172)148-98(114(170)136-70-108(161)137-90(67-111(165)166)118(174)146-96(129(186)187)66-107(160)134-50-33-53-189-55-57-190-56-54-188-52-32-49-133-106(159)65-95(128(184)185)139-105(158)41-25-23-21-19-17-15-16-18-20-22-24-26-42-110(163)164)74-191-75-109(162)138-92(60-79-43-45-82(155)46-44-79)123(179)149(8)78(7)113(169)143-94(64-104(132)157)125(181)153-51-31-40-101(153)121(177)147-97(68-131)119(175)144-91(59-77(5)6)126(182)154-72-83(156)63-103(154)122(178)142-89(61-80-69-135-86-36-29-27-34-84(80)86)117(173)140-87(47-48-130)115(171)145-93(124(180)151(10)102(38-14-12-2)127(183)150(100)9)62-81-71-152(73-112(167)168)99-39-30-28-35-85(81)99/h27-30,34-36,39,43-46,69,71,76-78,83,87-98,100-103,135,155-156H,11-26,31-33,37-38,40-42,47-68,70,72-75,130-131H2,1-10H3,(H2,132,157)(H,133,159)(H,134,160)(H,136,170)(H,137,161)(H,138,162)(H,139,158)(H,140,173)(H,141,176)(H,142,178)(H,143,169)(H,144,175)(H,145,171)(H,146,174)(H,147,177)(H,148,172)(H,163,164)(H,165,166)(H,167,168)(H,184,185)(H,186,187)/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-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid?

16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid has a molecular weight of 2704.18 g/mol, XLogP of -0.24, 67 rotatable bonds, 26 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S)-3-[3-[2-[2-[3-[[(3S)-3-[[(2S)-2-[[2-[[(3S,6S,9R,15S,18S,21S,27R,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]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 147523927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).