(2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid

C121H177N27O27S — CID 149208567

About (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid

(2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid (PubChem CID 149208567) has the molecular formula C121H177N27O27S and a molecular weight of 2473.98 g/mol. Its IUPAC name is (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid
• PubChem CID: 149208567
• Molecular Formula: C121H177N27O27S
• Molecular Weight: 2473.98 g/mol
• Exact Mass: 2472.30
• IUPAC Name: (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCn1cc(C[C@H](NC(=O)CNC(=O)[C@@H]2CSCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CCCCN)C(=O)N3C[C@H](O)C[C@H]3C(=O)C[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N2)C(=O)NCC(N)=O)nn1)C(=O)O
• InChI: InChI=1S/C121H177N27O27S/c1-8-11-14-15-16-17-18-19-20-21-22-23-24-43-102(153)131-89(121(174)175)50-54-146-68-79(141-142-146)60-90(109(162)128-66-101(124)152)132-103(154)67-129-110(163)95-70-176-71-104(155)133-92(55-74-44-46-80(149)47-45-74)116(169)143(5)73(4)107(160)138-94(62-106(158)159)119(172)147-53-33-42-97(147)115(168)137-91(59-78-65-125-72-130-78)113(166)136-88(39-30-32-52-123)118(171)148-69-81(150)61-99(148)100(151)58-75(56-76-63-126-84-36-27-25-34-82(76)84)108(161)134-86(38-29-31-51-122)111(164)139-93(57-77-64-127-85-37-28-26-35-83(77)85)117(170)145(7)98(41-13-10-3)120(173)144(6)96(40-12-9-2)114(167)135-87(112(165)140-95)48-49-105(156)157/h25-28,34-37,44-47,63-65,68,72-73,75,81,86-99,126-127,149-150H,8-24,29-33,38-43,48-62,66-67,69-71,122-123H2,1-7H3,(H2,124,152)(H,125,130)(H,128,162)(H,129,163)(H,131,153)(H,132,154)(H,133,155)(H,134,161)(H,135,167)(H,136,166)(H,137,168)(H,138,160)(H,139,164)(H,140,165)(H,156,157)(H,158,159)(H,174,175)/t73-,75+,81+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-/m0/s1
• InChIKey: XGCURXBYTBMAQD-CPHCISJPSA-N
• XLogP: 2.46
• TPSA: 806.28 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 55
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2473.98
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	23
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 (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid?

The IUPAC name of (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid (CID 149208567) is (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid.

What is the SMILES notation for (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid?

The canonical SMILES for (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCn1cc(C[C@H](NC(=O)CNC(=O)[C@@H]2CSCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CCCCN)C(=O)N3C[C@H](O)C[C@H]3C(=O)C[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N2)C(=O)NCC(N)=O)nn1)C(=O)O.

What is the InChIKey of (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid?

The InChIKey is XGCURXBYTBMAQD-CPHCISJPSA-N. The full InChI is InChI=1S/C121H177N27O27S/c1-8-11-14-15-16-17-18-19-20-21-22-23-24-43-102(153)131-89(121(174)175)50-54-146-68-79(141-142-146)60-90(109(162)128-66-101(124)152)132-103(154)67-129-110(163)95-70-176-71-104(155)133-92(55-74-44-46-80(149)47-45-74)116(169)143(5)73(4)107(160)138-94(62-106(158)159)119(172)147-53-33-42-97(147)115(168)137-91(59-78-65-125-72-130-78)113(166)136-88(39-30-32-52-123)118(171)148-69-81(150)61-99(148)100(151)58-75(56-76-63-126-84-36-27-25-34-82(76)84)108(161)134-86(38-29-31-51-122)111(164)139-93(57-77-64-127-85-37-28-26-35-83(77)85)117(170)145(7)98(41-13-10-3)120(173)144(6)96(40-12-9-2)114(167)135-87(112(165)140-95)48-49-105(156)157/h25-28,34-37,44-47,63-65,68,72-73,75,81,86-99,126-127,149-150H,8-24,29-33,38-43,48-62,66-67,69-71,122-123H2,1-7H3,(H2,124,152)(H,125,130)(H,128,162)(H,129,163)(H,131,153)(H,132,154)(H,133,155)(H,134,161)(H,135,167)(H,136,166)(H,137,168)(H,138,160)(H,139,164)(H,140,165)(H,156,157)(H,158,159)(H,174,175)/t73-,75+,81+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-/m0/s1.

What are the key properties of (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid?

(2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid has a molecular weight of 2473.98 g/mol, XLogP of 2.46, 55 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-[(2S)-3-[(2-amino-2-oxoethyl)amino]-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-3,42-bis(4-aminobutyl)-33,36-dibutyl-30-(2-carboxyethyl)-15-(carboxymethyl)-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-3-oxopropyl]triazol-1-yl]-2-(hexadecanoylamino)butanoic acid is sourced from PubChem (CID 149208567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).