3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

C125H188N22O31S — CID 158775122

About 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (PubChem CID 158775122) has the molecular formula C125H188N22O31S and a molecular weight of 2527.07 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• PubChem CID: 158775122
• Molecular Formula: C125H188N22O31S
• Molecular Weight: 2527.07 g/mol
• Exact Mass: 2525.35
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• SMILES: CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)C[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](CC2=CN=CC2)C(=O)N[C@@H](CCC(=O)O)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)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(N)=O
• InChI: InChI=1S/C125H188N22O31S/c1-10-13-16-17-18-19-20-21-37-107(152)130-48-27-26-32-92(111(128)158)133-108(153)46-52-173-54-56-175-58-60-177-62-63-178-61-59-176-57-55-174-53-50-131-113(160)100-78-179-77-88(150)67-83(65-81-38-40-86(148)41-39-81)121(168)142(7)80(6)112(159)139-99(71-106(127)151)124(171)146-51-28-36-103(146)119(166)137-96(66-82-45-49-129-72-82)116(163)135-94(42-43-109(154)155)123(170)147-75-87(149)70-105(147)120(167)138-97(68-84-73-132-91-31-24-22-29-89(84)91)117(164)134-93(44-47-126)114(161)140-98(69-85-74-145(76-110(156)157)101-35-25-23-30-90(85)101)122(169)144(9)104(34-15-12-3)125(172)143(8)102(33-14-11-2)118(165)136-95(64-79(4)5)115(162)141-100/h22-25,29-31,35,38-41,49,72-74,79-80,83,87,92-100,102-105,132,148-149H,10-21,26-28,32-34,36-37,42-48,50-71,75-78,126H2,1-9H3,(H2,127,151)(H2,128,158)(H,130,152)(H,131,160)(H,133,153)(H,134,164)(H,135,163)(H,136,165)(H,137,166)(H,138,167)(H,139,159)(H,140,161)(H,141,162)(H,154,155)(H,156,157)/t80-,83+,87+,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-,103-,104-,105-/m0/s1
• InChIKey: IQJKWHPPGBLBJA-ZJIYAILKSA-N
• XLogP: 3.25
• TPSA: 754.44 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 63
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2527.07
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	19
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 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (CID 158775122) is 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)C[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](CC2=CN=CC2)C(=O)N[C@@H](CCC(=O)O)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)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(N)=O.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The InChIKey is IQJKWHPPGBLBJA-ZJIYAILKSA-N. The full InChI is InChI=1S/C125H188N22O31S/c1-10-13-16-17-18-19-20-21-37-107(152)130-48-27-26-32-92(111(128)158)133-108(153)46-52-173-54-56-175-58-60-177-62-63-178-61-59-176-57-55-174-53-50-131-113(160)100-78-179-77-88(150)67-83(65-81-38-40-86(148)41-39-81)121(168)142(7)80(6)112(159)139-99(71-106(127)151)124(171)146-51-28-36-103(146)119(166)137-96(66-82-45-49-129-72-82)116(163)135-94(42-43-109(154)155)123(170)147-75-87(149)70-105(147)120(167)138-97(68-84-73-132-91-31-24-22-29-89(84)91)117(164)134-93(44-47-126)114(161)140-98(69-85-74-145(76-110(156)157)101-35-25-23-30-90(85)101)122(169)144(9)104(34-15-12-3)125(172)143(8)102(33-14-11-2)118(165)136-95(64-79(4)5)115(162)141-100/h22-25,29-31,35,38-41,49,72-74,79-80,83,87,92-100,102-105,132,148-149H,10-21,26-28,32-34,36-37,42-48,50-71,75-78,126H2,1-9H3,(H2,127,151)(H2,128,158)(H,130,152)(H,131,160)(H,133,153)(H,134,164)(H,135,163)(H,136,165)(H,137,166)(H,138,167)(H,139,159)(H,140,161)(H,141,162)(H,154,155)(H,156,157)/t80-,83+,87+,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-,103-,104-,105-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid has a molecular weight of 2527.07 g/mol, XLogP of 3.25, 63 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-1-oxo-6-(undecanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is sourced from PubChem (CID 158775122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).