2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,49S)-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

C92H131FN18O18 — CID 158992253

About 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,49S)-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,49S)-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 158992253) has the molecular formula C92H131FN18O18 and a molecular weight of 1796.17 g/mol. Its IUPAC name is 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,49S)-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,49S)-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: 158992253
• Molecular Formula: C92H131FN18O18
• Molecular Weight: 1796.17 g/mol
• Exact Mass: 1794.99
• IUPAC Name: 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,49S)-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)NCCCCC(=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/C92H131FN18O18/c1-9-11-25-72-85(122)101-65(40-53(3)4)82(119)97-37-19-17-30-79(115)99-67(42-55-31-33-59(93)34-32-55)89(126)109-38-20-18-28-73(109)86(123)104-69(47-78(96)114)90(127)110-39-21-29-74(110)87(124)105-70(48-95)84(121)102-66(41-54(5)6)91(128)111-51-60(112)46-76(111)77(113)45-56(43-57-49-98-63-24-15-13-22-61(57)63)81(118)100-64(35-36-94)83(120)103-68(88(125)107(8)75(26-12-10-2)92(129)106(72)7)44-58-50-108(52-80(116)117)71-27-16-14-23-62(58)71/h13-16,22-24,27,31-34,49-50,53-54,56,60,64-70,72-76,98,112H,9-12,17-21,25-26,28-30,35-48,51-52,94-95H2,1-8H3,(H2,96,114)(H,97,119)(H,99,115)(H,100,118)(H,101,122)(H,102,121)(H,103,120)(H,104,123)(H,105,124)(H,116,117)/t56-,60-,64+,65+,66+,67+,68+,69+,70+,72+,73+,74+,75+,76+/m1/s1
• InChIKey: JQHOLDSUPVKAPO-VMKGBUCQSA-N
• XLogP: 2.29
• TPSA: 524.80 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.17
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,49S)-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,49S)-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 158992253) is 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,49S)-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,49S)-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,49S)-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)NCCCCC(=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,49S)-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 JQHOLDSUPVKAPO-VMKGBUCQSA-N. The full InChI is InChI=1S/C92H131FN18O18/c1-9-11-25-72-85(122)101-65(40-53(3)4)82(119)97-37-19-17-30-79(115)99-67(42-55-31-33-59(93)34-32-55)89(126)109-38-20-18-28-73(109)86(123)104-69(47-78(96)114)90(127)110-39-21-29-74(110)87(124)105-70(48-95)84(121)102-66(41-54(5)6)91(128)111-51-60(112)46-76(111)77(113)45-56(43-57-49-98-63-24-15-13-22-61(57)63)81(118)100-64(35-36-94)83(120)103-68(88(125)107(8)75(26-12-10-2)92(129)106(72)7)44-58-50-108(52-80(116)117)71-27-16-14-23-62(58)71/h13-16,22-24,27,31-34,49-50,53-54,56,60,64-70,72-76,98,112H,9-12,17-21,25-26,28-30,35-48,51-52,94-95H2,1-8H3,(H2,96,114)(H,97,119)(H,99,115)(H,100,118)(H,101,122)(H,102,121)(H,103,120)(H,104,123)(H,105,124)(H,116,117)/t56-,60-,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,49S)-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,49S)-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 1796.17 g/mol, XLogP of 2.29, 23 rotatable bonds, 14 hydrogen bond donors, and 20 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,49S)-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 158992253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).