3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid

C90H127N21O24S — CID 130419831

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid (PubChem CID 130419831) has the molecular formula C90H127N21O24S and a molecular weight of 1919.20 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid
• PubChem CID: 130419831
• Molecular Formula: C90H127N21O24S
• Molecular Weight: 1919.20 g/mol
• Exact Mass: 1917.91
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)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](CCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)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)N1C
• InChI: InChI=1S/C90H127N21O24S/c1-8-10-20-68-83(127)99-58(28-30-74(115)116)79(123)105-66(78(122)96-43-72(94)113)47-136-48-73(114)97-63(37-50-24-26-54(135-7)27-25-50)86(130)106(4)49(3)77(121)100-61(33-35-92)88(132)110-36-16-23-69(110)84(128)104-65(41-93)82(126)101-60(29-31-75(117)118)89(133)111-45-53(112)40-71(111)85(129)102-62(38-51-42-95-57-19-14-12-17-55(51)57)81(125)98-59(32-34-91)80(124)103-64(87(131)108(6)70(21-11-9-2)90(134)107(68)5)39-52-44-109(46-76(119)120)67-22-15-13-18-56(52)67/h12-15,17-19,22,24-27,42,44,49,53,58-66,68-71,95,112H,8-11,16,20-21,23,28-41,43,45-48,91-93H2,1-7H3,(H2,94,113)(H,96,122)(H,97,114)(H,98,125)(H,99,127)(H,100,121)(H,101,126)(H,102,129)(H,103,124)(H,104,128)(H,105,123)(H,115,116)(H,117,118)(H,119,120)/t49-,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-/m0/s1
• InChIKey: BJKWCWOBEQSCSY-QDDXZTOOSA-N
• XLogP: -3.82
• TPSA: 675.78 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.20
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid (CID 130419831) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)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](CCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)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)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid?

The InChIKey is BJKWCWOBEQSCSY-QDDXZTOOSA-N. The full InChI is InChI=1S/C90H127N21O24S/c1-8-10-20-68-83(127)99-58(28-30-74(115)116)79(123)105-66(78(122)96-43-72(94)113)47-136-48-73(114)97-63(37-50-24-26-54(135-7)27-25-50)86(130)106(4)49(3)77(121)100-61(33-35-92)88(132)110-36-16-23-69(110)84(128)104-65(41-93)82(126)101-60(29-31-75(117)118)89(133)111-45-53(112)40-71(111)85(129)102-62(38-51-42-95-57-19-14-12-17-55(51)57)81(125)98-59(32-34-91)80(124)103-64(87(131)108(6)70(21-11-9-2)90(134)107(68)5)39-52-44-109(46-76(119)120)67-22-15-13-18-56(52)67/h12-15,17-19,22,24-27,42,44,49,53,58-66,68-71,95,112H,8-11,16,20-21,23,28-41,43,45-48,91-93H2,1-7H3,(H2,94,113)(H,96,122)(H,97,114)(H,98,125)(H,99,127)(H,100,121)(H,101,126)(H,102,129)(H,103,124)(H,104,128)(H,105,123)(H,115,116)(H,117,118)(H,119,120)/t49-,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid has a molecular weight of 1919.20 g/mol, XLogP of -3.82, 29 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-aminoethyl)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-3-(2-carboxyethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-45-(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-30-yl]propanoic acid is sourced from PubChem (CID 130419831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).