2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid

C92H131N23O20S — CID 130419920

About 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid

2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid (PubChem CID 130419920) has the molecular formula C92H131N23O20S and a molecular weight of 1911.27 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)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-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)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid
• PubChem CID: 130419920
• Molecular Formula: C92H131N23O20S
• Molecular Weight: 1911.27 g/mol
• Exact Mass: 1909.97
• IUPAC Name: 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-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)NCC(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](Cc2cnc[nH]2)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)N[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C92H131N23O20S/c1-8-10-26-72-85(127)104-63(25-18-35-94)81(123)110-71(80(122)100-47-76(96)117)49-136-50-77(118)102-68(38-53-29-31-58(135-7)32-30-53)88(130)111(4)52(3)79(121)108-70(43-78(119)120)91(133)114-37-19-28-73(114)86(128)107-67(41-56-46-97-51-101-56)84(126)105-65(24-16-17-34-93)90(132)115-48-57(116)42-75(115)87(129)106-66(39-54-44-98-61-22-14-12-20-59(54)61)83(125)103-64(33-36-95)82(124)109-69(40-55-45-99-62-23-15-13-21-60(55)62)89(131)113(6)74(27-11-9-2)92(134)112(72)5/h12-15,20-23,29-32,44-46,51-52,57,63-75,98-99,116H,8-11,16-19,24-28,33-43,47-50,93-95H2,1-7H3,(H2,96,117)(H,97,101)(H,100,122)(H,102,118)(H,103,125)(H,104,127)(H,105,126)(H,106,129)(H,107,128)(H,108,121)(H,109,124)(H,110,123)(H,119,120)/t52-,57+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: YDXDEPLKLXEVCF-CLNXUIPQSA-N
• XLogP: -2.11
• TPSA: 640.72 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1911.27
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	19
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)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-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)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid (CID 130419920) is 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-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)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-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)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-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)NCC(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](Cc2cnc[nH]2)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)N[C@@H](CCN)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)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

The InChIKey is YDXDEPLKLXEVCF-CLNXUIPQSA-N. The full InChI is InChI=1S/C92H131N23O20S/c1-8-10-26-72-85(127)104-63(25-18-35-94)81(123)110-71(80(122)100-47-76(96)117)49-136-50-77(118)102-68(38-53-29-31-58(135-7)32-30-53)88(130)111(4)52(3)79(121)108-70(43-78(119)120)91(133)114-37-19-28-73(114)86(128)107-67(41-56-46-97-51-101-56)84(126)105-65(24-16-17-34-93)90(132)115-48-57(116)42-75(115)87(129)106-66(39-54-44-98-61-22-14-12-20-59(54)61)83(125)103-64(33-36-95)82(124)109-69(40-55-45-99-62-23-15-13-21-60(55)62)89(131)113(6)74(27-11-9-2)92(134)112(72)5/h12-15,20-23,29-32,44-46,51-52,57,63-75,98-99,116H,8-11,16-19,24-28,33-43,47-50,93-95H2,1-7H3,(H2,96,117)(H,97,101)(H,100,122)(H,102,118)(H,103,125)(H,104,127)(H,105,126)(H,106,129)(H,107,128)(H,108,121)(H,109,124)(H,110,123)(H,119,120)/t52-,57+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/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)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid has a molecular weight of 1911.27 g/mol, XLogP of -2.11, 29 rotatable bonds, 19 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)-42-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-(3-aminopropyl)-33,36-dibutyl-50-hydroxy-6-(1H-imidazol-5-ylmethyl)-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-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid is sourced from PubChem (CID 130419920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).