3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid

C91H124N20O22S2 — CID 158983538

About 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid

3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid (PubChem CID 158983538) has the molecular formula C91H124N20O22S2 and a molecular weight of 1914.24 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid
• PubChem CID: 158983538
• Molecular Formula: C91H124N20O22S2
• Molecular Weight: 1914.24 g/mol
• Exact Mass: 1912.86
• IUPAC Name: 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic 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(N)=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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(=O)O)C(=O)N(CC(=O)O)CC(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H124N20O22S2/c1-9-11-21-70-85(127)102-64(34-50(3)4)83(125)106-69(81(123)97-43-75(94)115)47-134-48-76(116)99-66(35-52-25-27-57(112)28-26-52)87(129)107(6)51(5)79(121)104-68(40-74(93)114)90(132)111-33-17-23-71(111)86(128)103-65(39-56-42-95-49-98-56)84(126)101-63(29-30-77(117)118)89(131)110(45-78(119)120)44-58(113)37-53(36-54-41-96-61-20-15-13-18-59(54)61)80(122)100-62(31-32-92)82(124)105-67(38-55-46-135-73-24-16-14-19-60(55)73)88(130)109(8)72(22-12-10-2)91(133)108(70)7/h13-16,18-20,24-28,41-42,46,49-51,53,62-72,96,112H,9-12,17,21-23,29-40,43-45,47-48,92H2,1-8H3,(H2,93,114)(H2,94,115)(H,95,98)(H,97,123)(H,99,116)(H,100,122)(H,101,126)(H,102,127)(H,103,128)(H,104,121)(H,105,124)(H,106,125)(H,117,118)(H,119,120)/t51-,53+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: JPHCQUOFOYWCJK-DHMVSVTESA-N
• XLogP: -0.20
• TPSA: 632.02 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1914.24
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid (CID 158983538) is 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic 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(N)=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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(=O)O)C(=O)N(CC(=O)O)CC(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid?

The InChIKey is JPHCQUOFOYWCJK-DHMVSVTESA-N. The full InChI is InChI=1S/C91H124N20O22S2/c1-9-11-21-70-85(127)102-64(34-50(3)4)83(125)106-69(81(123)97-43-75(94)115)47-134-48-76(116)99-66(35-52-25-27-57(112)28-26-52)87(129)107(6)51(5)79(121)104-68(40-74(93)114)90(132)111-33-17-23-71(111)86(128)103-65(39-56-42-95-49-98-56)84(126)101-63(29-30-77(117)118)89(131)110(45-78(119)120)44-58(113)37-53(36-54-41-96-61-20-15-13-18-59(54)61)80(122)100-62(31-32-92)82(124)105-67(38-55-46-135-73-24-16-14-19-60(55)73)88(130)109(8)72(22-12-10-2)91(133)108(70)7/h13-16,18-20,24-28,41-42,46,49-51,53,62-72,96,112H,9-12,17,21-23,29-40,43-45,47-48,92H2,1-8H3,(H2,93,114)(H2,94,115)(H,95,98)(H,97,123)(H,99,116)(H,100,122)(H,101,126)(H,102,127)(H,103,128)(H,104,121)(H,105,124)(H,106,125)(H,117,118)(H,119,120)/t51-,53+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid?

3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid has a molecular weight of 1914.24 g/mol, XLogP of -0.20, 28 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33R,39S,42S,45S)-30-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-37-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-6,7,22,25-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,37,40,43-tridecazabicyclo[43.3.0]octatetracontan-39-yl]propanoic acid is sourced from PubChem (CID 158983538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).