(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide

C119H183N27O26S — CID 147816194

About (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide

(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide (PubChem CID 147816194) has the molecular formula C119H183N27O26S and a molecular weight of 2440.00 g/mol. Its IUPAC name is (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide
• PubChem CID: 147816194
• Molecular Formula: C119H183N27O26S
• Molecular Weight: 2440.00 g/mol
• Exact Mass: 2438.35
• IUPAC Name: (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CCc3ccccc32)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)C2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCC)C(N)=O)NC1=O
• InChI: InChI=1S/C119H183N27O26S/c1-10-13-16-17-18-19-20-21-22-23-24-25-26-44-98(152)125-53-32-31-39-82(103(122)157)133-109(163)90(67-147)132-101(155)65-129-99(153)63-128-100(154)64-130-105(159)92-69-173-70-102(156)131-87(57-73-45-49-77(149)50-46-73)114(168)142(7)72(6)104(158)137-89(61-97(121)151)116(170)145-55-34-43-94(145)112(166)135-84(51-52-120)107(161)138-86(56-71(4)5)117(171)146-66-78(150)60-96(146)113(167)136-85(58-75-48-47-74-35-27-28-36-79(74)75)108(162)140-91(68-148)110(164)139-88(59-76-62-127-81-38-30-29-37-80(76)81)115(169)144(9)95(42-15-12-3)118(172)143(8)93(41-14-11-2)111(165)134-83(106(160)141-92)40-33-54-126-119(123)124/h27-30,35-38,45-46,48-50,62,71-72,78,82-96,127,147-150H,10-26,31-34,39-44,47,51-61,63-70,120H2,1-9H3,(H2,121,151)(H2,122,157)(H,125,152)(H,128,154)(H,129,153)(H,130,159)(H,131,156)(H,132,155)(H,133,163)(H,134,165)(H,135,166)(H,136,167)(H,137,158)(H,138,161)(H,139,164)(H,140,162)(H,141,160)(H4,123,124,126)/t72-,78+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,95-,96-/m0/s1
• InChIKey: HOIRBEJVAHSFFJ-XZICYOSHSA-N
• XLogP: -1.28
• TPSA: 808.86 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 29
• Rotatable Bonds: 54
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2440.00
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide?

The IUPAC name of (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide (CID 147816194) is (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide.

What is the SMILES notation for (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide?

The canonical SMILES for (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CCc3ccccc32)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)C2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCC)C(N)=O)NC1=O.

What is the InChIKey of (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide?

The InChIKey is HOIRBEJVAHSFFJ-XZICYOSHSA-N. The full InChI is InChI=1S/C119H183N27O26S/c1-10-13-16-17-18-19-20-21-22-23-24-25-26-44-98(152)125-53-32-31-39-82(103(122)157)133-109(163)90(67-147)132-101(155)65-129-99(153)63-128-100(154)64-130-105(159)92-69-173-70-102(156)131-87(57-73-45-49-77(149)50-46-73)114(168)142(7)72(6)104(158)137-89(61-97(121)151)116(170)145-55-34-43-94(145)112(166)135-84(51-52-120)107(161)138-86(56-71(4)5)117(171)146-66-78(150)60-96(146)113(167)136-85(58-75-48-47-74-35-27-28-36-79(74)75)108(162)140-91(68-148)110(164)139-88(59-76-62-127-81-38-30-29-37-80(76)81)115(169)144(9)95(42-15-12-3)118(172)143(8)93(41-14-11-2)111(165)134-83(106(160)141-92)40-33-54-126-119(123)124/h27-30,35-38,45-46,48-50,62,71-72,78,82-96,127,147-150H,10-26,31-34,39-44,47,51-61,63-70,120H2,1-9H3,(H2,121,151)(H2,122,157)(H,125,152)(H,128,154)(H,129,153)(H,130,159)(H,131,156)(H,132,155)(H,133,163)(H,134,165)(H,135,166)(H,136,167)(H,137,158)(H,138,161)(H,139,164)(H,140,162)(H,141,160)(H4,123,124,126)/t72-,78+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,95-,96-/m0/s1.

What are the key properties of (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide?

(3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide has a molecular weight of 2440.00 g/mol, XLogP of -1.28, 54 rotatable bonds, 26 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[2-[[2-[[(2S)-1-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(3H-inden-1-ylmethyl)-39-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(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-carboxamide is sourced from PubChem (CID 147816194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).