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

C126H192N24O33S — CID 121336777

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

16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid (PubChem CID 121336777) has the molecular formula C126H192N24O33S and a molecular weight of 2603.12 g/mol. Its IUPAC name is 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-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-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 121336777
• Molecular Formula: C126H192N24O33S
• Molecular Weight: 2603.12 g/mol
• Exact Mass: 2601.38
• IUPAC Name: 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-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)NCC(=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/C126H192N24O33S/c1-11-13-37-99-117(169)138-89(60-76(3)4)114(166)144-97(112(164)133-70-107(157)134-88(125(177)178)47-48-104(154)130-51-32-54-181-56-58-183-59-57-182-55-33-52-131-106(156)67-95(126(179)180)136-105(155)41-25-23-21-19-17-15-16-18-20-22-24-26-42-109(159)160)74-184-75-108(158)135-92(62-79-43-45-82(151)46-44-79)120(172)145(8)78(7)111(163)140-94(66-103(129)153)122(174)149-53-31-40-100(149)118(170)143-96(68-128)116(168)141-91(61-77(5)6)123(175)150-72-83(152)65-102(150)119(171)139-90(63-80-69-132-86-36-29-27-34-84(80)86)115(167)137-87(49-50-127)113(165)142-93(121(173)147(10)101(38-14-12-2)124(176)146(99)9)64-81-71-148(73-110(161)162)98-39-30-28-35-85(81)98/h27-30,34-36,39,43-46,69,71,76-78,83,87-97,99-102,132,151-152H,11-26,31-33,37-38,40-42,47-68,70,72-75,127-128H2,1-10H3,(H2,129,153)(H,130,154)(H,131,156)(H,133,164)(H,134,157)(H,135,158)(H,136,155)(H,137,167)(H,138,169)(H,139,171)(H,140,163)(H,141,168)(H,142,165)(H,143,170)(H,144,166)(H,159,160)(H,161,162)(H,177,178)(H,179,180)/t78-,83-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,99-,100+,101-,102+/m0/s1
• InChIKey: RTSITXIKAWXHNQ-FVPXWTOFSA-N
• XLogP: 1.19
• TPSA: 842.15 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 33
• Rotatable Bonds: 64
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2603.12
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	33

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-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-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-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid (CID 121336777) is 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-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-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-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-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-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)NCC(=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-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid?

The InChIKey is RTSITXIKAWXHNQ-FVPXWTOFSA-N. The full InChI is InChI=1S/C126H192N24O33S/c1-11-13-37-99-117(169)138-89(60-76(3)4)114(166)144-97(112(164)133-70-107(157)134-88(125(177)178)47-48-104(154)130-51-32-54-181-56-58-183-59-57-182-55-33-52-131-106(156)67-95(126(179)180)136-105(155)41-25-23-21-19-17-15-16-18-20-22-24-26-42-109(159)160)74-184-75-108(158)135-92(62-79-43-45-82(151)46-44-79)120(172)145(8)78(7)111(163)140-94(66-103(129)153)122(174)149-53-31-40-100(149)118(170)143-96(68-128)116(168)141-91(61-77(5)6)123(175)150-72-83(152)65-102(150)119(171)139-90(63-80-69-132-86-36-29-27-34-84(80)86)115(167)137-87(49-50-127)113(165)142-93(121(173)147(10)101(38-14-12-2)124(176)146(99)9)64-81-71-148(73-110(161)162)98-39-30-28-35-85(81)98/h27-30,34-36,39,43-46,69,71,76-78,83,87-97,99-102,132,151-152H,11-26,31-33,37-38,40-42,47-68,70,72-75,127-128H2,1-10H3,(H2,129,153)(H,130,154)(H,131,156)(H,133,164)(H,134,157)(H,135,158)(H,136,155)(H,137,167)(H,138,169)(H,139,171)(H,140,163)(H,141,168)(H,142,165)(H,143,170)(H,144,166)(H,159,160)(H,161,162)(H,177,178)(H,179,180)/t78-,83-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,99-,100+,101-,102+/m0/s1.

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

16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid has a molecular weight of 2603.12 g/mol, XLogP of 1.19, 64 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S)-3-[3-[2-[2-[3-[[(4S)-4-[[2-[[(3S,6S,9R,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48R,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]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-3-oxopropyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 121336777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).