(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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

C121H187N29O28S — CID 121336647

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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 121336647) has the molecular formula C121H187N29O28S and a molecular weight of 2528.07 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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: 121336647
• Molecular Formula: C121H187N29O28S
• Molecular Weight: 2528.07 g/mol
• Exact Mass: 2526.38
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H]2CCCN2C(=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)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCC)C(N)=O)NC1=O
• InChI: InChI=1S/C121H187N29O28S/c1-10-13-16-17-18-19-20-21-22-23-24-25-26-44-99(157)127-51-32-31-39-82(104(124)162)134-100(158)62-131-106(164)90(66-151)136-101(159)63-132-107(165)91(67-152)137-102(160)64-133-108(166)93-69-179-70-103(161)135-87(55-73-45-47-76(154)48-46-73)116(174)146(7)72(6)105(163)141-89(59-98(123)156)118(176)149-53-34-43-95(149)114(172)139-84(49-50-122)110(168)142-86(54-71(4)5)119(177)150-65-77(155)58-97(150)115(173)140-85(56-74-60-129-80-37-29-27-35-78(74)80)111(169)144-92(68-153)112(170)143-88(57-75-61-130-81-38-30-28-36-79(75)81)117(175)148(9)96(42-15-12-3)120(178)147(8)94(41-14-11-2)113(171)138-83(109(167)145-93)40-33-52-128-121(125)126/h27-30,35-38,45-48,60-61,71-72,77,82-97,129-130,151-155H,10-26,31-34,39-44,49-59,62-70,122H2,1-9H3,(H2,123,156)(H2,124,162)(H,127,157)(H,131,164)(H,132,165)(H,133,166)(H,134,158)(H,135,161)(H,136,159)(H,137,160)(H,138,171)(H,139,172)(H,140,173)(H,141,163)(H,142,168)(H,143,170)(H,144,169)(H,145,167)(H4,125,126,128)/t72-,77+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-/m0/s1
• InChIKey: KGQSWPAFFNJYCY-WMBFKTEXSA-N
• XLogP: -3.11
• TPSA: 873.98 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2528.07
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	31

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,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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 121336647) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H]2CCCN2C(=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)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCC)C(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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 KGQSWPAFFNJYCY-WMBFKTEXSA-N. The full InChI is InChI=1S/C121H187N29O28S/c1-10-13-16-17-18-19-20-21-22-23-24-25-26-44-99(157)127-51-32-31-39-82(104(124)162)134-100(158)62-131-106(164)90(66-151)136-101(159)63-132-107(165)91(67-152)137-102(160)64-133-108(166)93-69-179-70-103(161)135-87(55-73-45-47-76(154)48-46-73)116(174)146(7)72(6)105(163)141-89(59-98(123)156)118(176)149-53-34-43-95(149)114(172)139-84(49-50-122)110(168)142-86(54-71(4)5)119(177)150-65-77(155)58-97(150)115(173)140-85(56-74-60-129-80-37-29-27-35-78(74)80)111(169)144-92(68-153)112(170)143-88(57-75-61-130-81-38-30-28-36-79(75)81)117(175)148(9)96(42-15-12-3)120(178)147(8)94(41-14-11-2)113(171)138-83(109(167)145-93)40-33-52-128-121(125)126/h27-30,35-38,45-48,60-61,71-72,77,82-97,129-130,151-155H,10-26,31-34,39-44,49-59,62-70,122H2,1-9H3,(H2,123,156)(H2,124,162)(H,127,157)(H,131,164)(H,132,165)(H,133,166)(H,134,158)(H,135,161)(H,136,159)(H,137,160)(H,138,171)(H,139,172)(H,140,173)(H,141,163)(H,142,168)(H,143,170)(H,144,169)(H,145,167)(H4,125,126,128)/t72-,77+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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 2528.07 g/mol, XLogP of -3.11, 57 rotatable bonds, 29 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(2-aminoethyl)-N-[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-amino-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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 121336647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).