2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid

C92H132FN19O18 — CID 146736769

About 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid

2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid (PubChem CID 146736769) has the molecular formula C92H132FN19O18 and a molecular weight of 1811.18 g/mol. Its IUPAC name is 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 146736769
• Molecular Formula: C92H132FN19O18
• Molecular Weight: 1811.18 g/mol
• Exact Mass: 1810.00
• IUPAC Name: 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@@H](N)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[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/C92H132FN19O18/c1-9-11-25-72-85(123)101-65(39-52(3)4)82(120)98-36-19-23-62(96)81(119)102-67(41-54-30-32-58(93)33-31-54)89(127)110-37-18-17-28-73(110)86(124)105-69(46-78(97)115)90(128)111-38-20-29-74(111)87(125)106-70(47-95)84(122)103-66(40-53(5)6)91(129)112-50-59(113)45-76(112)77(114)44-55(42-56-48-99-63-24-15-13-21-60(56)63)80(118)100-64(34-35-94)83(121)104-68(88(126)108(8)75(26-12-10-2)92(130)107(72)7)43-57-49-109(51-79(116)117)71-27-16-14-22-61(57)71/h13-16,21-22,24,27,30-33,48-49,52-53,55,59,62,64-70,72-76,99,113H,9-12,17-20,23,25-26,28-29,34-47,50-51,94-96H2,1-8H3,(H2,97,115)(H,98,120)(H,100,118)(H,101,123)(H,102,119)(H,103,122)(H,104,121)(H,105,124)(H,106,125)(H,116,117)/t55-,59-,62-,64+,65+,66+,67+,68+,69+,70+,72+,73+,74+,75+,76+/m1/s1
• InChIKey: RJHVLQWPWZOYPL-ZRALZXRKSA-N
• XLogP: 1.22
• TPSA: 550.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1811.18
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid (CID 146736769) is 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@@H](N)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[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 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is RJHVLQWPWZOYPL-ZRALZXRKSA-N. The full InChI is InChI=1S/C92H132FN19O18/c1-9-11-25-72-85(123)101-65(39-52(3)4)82(120)98-36-19-23-62(96)81(119)102-67(41-54-30-32-58(93)33-31-54)89(127)110-37-18-17-28-73(110)86(124)105-69(46-78(97)115)90(128)111-38-20-29-74(111)87(125)106-70(47-95)84(122)103-66(40-53(5)6)91(129)112-50-59(113)45-76(112)77(114)44-55(42-56-48-99-63-24-15-13-21-60(56)63)80(118)100-64(34-35-94)83(121)104-68(88(126)108(8)75(26-12-10-2)92(130)107(72)7)43-57-49-109(51-79(116)117)71-27-16-14-22-61(57)71/h13-16,21-22,24,27,30-33,48-49,52-53,55,59,62,64-70,72-76,99,113H,9-12,17-20,23,25-26,28-29,34-47,50-51,94-96H2,1-8H3,(H2,97,115)(H,98,120)(H,100,118)(H,101,123)(H,102,119)(H,103,122)(H,104,121)(H,105,124)(H,106,125)(H,116,117)/t55-,59-,62-,64+,65+,66+,67+,68+,69+,70+,72+,73+,74+,75+,76+/m1/s1.

What are the key properties of 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid?

2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 1811.18 g/mol, XLogP of 1.22, 23 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,27,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 146736769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).