2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid

C95H131N19O22S — CID 159434473

About 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid

2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid (PubChem CID 159434473) has the molecular formula C95H131N19O22S and a molecular weight of 1923.27 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid
• PubChem CID: 159434473
• Molecular Formula: C95H131N19O22S
• Molecular Weight: 1923.27 g/mol
• Exact Mass: 1921.94
• IUPAC Name: 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C95H131N19O22S/c1-8-10-26-74-88(128)103-66(25-18-37-97)86(126)109-73(78(116)33-34-80(98)118)52-137-53-81(119)102-70(40-55-29-31-61(136-7)32-30-55)91(131)110(4)54(3)84(124)107-72(47-83(122)123)94(134)113-39-19-28-75(113)89(129)106-69(41-56-35-38-99-48-56)87(127)104-67(24-16-17-36-96)93(133)114-51-60(115)46-77(114)90(130)105-68(42-58-49-100-64-22-14-12-20-62(58)64)79(117)44-57(45-82(120)121)85(125)108-71(43-59-50-101-65-23-15-13-21-63(59)65)92(132)112(6)76(27-11-9-2)95(135)111(74)5/h12-15,20-23,29-32,38,48-50,54,57,60,66-77,100-101,115H,8-11,16-19,24-28,33-37,39-47,51-53,96-97H2,1-7H3,(H2,98,118)(H,102,119)(H,103,128)(H,104,127)(H,105,130)(H,106,129)(H,107,124)(H,108,125)(H,109,126)(H,120,121)(H,122,123)/t54-,57-,60+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
• InChIKey: LRKBRAQPUQWESQ-STCXDCJMSA-N
• XLogP: 1.12
• TPSA: 611.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.27
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid (CID 159434473) is 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid?

The InChIKey is LRKBRAQPUQWESQ-STCXDCJMSA-N. The full InChI is InChI=1S/C95H131N19O22S/c1-8-10-26-74-88(128)103-66(25-18-37-97)86(126)109-73(78(116)33-34-80(98)118)52-137-53-81(119)102-70(40-55-29-31-61(136-7)32-30-55)91(131)110(4)54(3)84(124)107-72(47-83(122)123)94(134)113-39-19-28-75(113)89(129)106-69(41-56-35-38-99-48-56)87(127)104-67(24-16-17-36-96)93(133)114-51-60(115)46-77(114)90(130)105-68(42-58-49-100-64-22-14-12-20-62(58)64)79(117)44-57(45-82(120)121)85(125)108-71(43-59-50-101-65-23-15-13-21-63(59)65)92(132)112(6)76(27-11-9-2)95(135)111(74)5/h12-15,20-23,29-32,38,48-50,54,57,60,66-77,100-101,115H,8-11,16-19,24-28,33-37,39-47,51-53,96-97H2,1-7H3,(H2,98,118)(H,102,119)(H,103,128)(H,104,127)(H,105,130)(H,106,129)(H,107,124)(H,108,125)(H,109,126)(H,120,121)(H,122,123)/t54-,57-,60+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid?

2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid has a molecular weight of 1923.27 g/mol, XLogP of 1.12, 30 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-27-(4-amino-4-oxobutanoyl)-30-(3-aminopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-6-(3H-pyrrol-4-ylmethyl)-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-42-yl]acetic acid is sourced from PubChem (CID 159434473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).