2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid

C93H131FN18O20 — CID 159792833

About 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid

2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid (PubChem CID 159792833) has the molecular formula C93H131FN18O20 and a molecular weight of 1840.17 g/mol. Its IUPAC name is 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid
• PubChem CID: 159792833
• Molecular Formula: C93H131FN18O20
• Molecular Weight: 1840.17 g/mol
• Exact Mass: 1838.98
• IUPAC Name: 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)CCCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(=O)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/C93H131FN18O20/c1-9-11-25-72-86(125)102-65(39-52(3)4)84(123)100-63(81(97)120)24-19-30-78(115)99-67(41-54-31-33-58(94)34-32-54)90(129)110-37-18-17-28-73(110)87(126)105-69(46-79(116)117)91(130)111-38-20-29-74(111)88(127)106-70(47-96)85(124)103-66(40-53(5)6)92(131)112-50-59(113)45-76(112)77(114)44-55(42-56-48-98-62-23-15-13-21-60(56)62)82(121)101-64(35-36-95)83(122)104-68(89(128)108(8)75(26-12-10-2)93(132)107(72)7)43-57-49-109(51-80(118)119)71-27-16-14-22-61(57)71/h13-16,21-23,27,31-34,48-49,52-53,55,59,63-70,72-76,98,113H,9-12,17-20,24-26,28-30,35-47,50-51,95-96H2,1-8H3,(H2,97,120)(H,99,115)(H,100,123)(H,101,121)(H,102,125)(H,103,124)(H,104,122)(H,105,126)(H,106,127)(H,116,117)(H,118,119)/t55-,59-,63+,64+,65+,66+,67+,68+,69+,70+,72+,73+,74+,75+,76+/m1/s1
• InChIKey: NIUBLQSYXBVASK-YMSFHUBMSA-N
• XLogP: 1.74
• TPSA: 562.10 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.17
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid?

The IUPAC name of 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid (CID 159792833) is 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid.

What is the SMILES notation for 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid?

The canonical SMILES for 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)CCCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(=O)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-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid?

The InChIKey is NIUBLQSYXBVASK-YMSFHUBMSA-N. The full InChI is InChI=1S/C93H131FN18O20/c1-9-11-25-72-86(125)102-65(39-52(3)4)84(123)100-63(81(97)120)24-19-30-78(115)99-67(41-54-31-33-58(94)34-32-54)90(129)110-37-18-17-28-73(110)87(126)105-69(46-79(116)117)91(130)111-38-20-29-74(111)88(127)106-70(47-96)85(124)103-66(40-53(5)6)92(131)112-50-59(113)45-76(112)77(114)44-55(42-56-48-98-62-23-15-13-21-60(56)62)82(121)101-64(35-36-95)83(122)104-68(89(128)108(8)75(26-12-10-2)93(132)107(72)7)43-57-49-109(51-80(118)119)71-27-16-14-22-61(57)71/h13-16,21-23,27,31-34,48-49,52-53,55,59,63-70,72-76,98,113H,9-12,17-20,24-26,28-30,35-47,50-51,95-96H2,1-8H3,(H2,97,120)(H,99,115)(H,100,123)(H,101,121)(H,102,125)(H,103,124)(H,104,122)(H,105,126)(H,106,127)(H,116,117)(H,118,119)/t55-,59-,63+,64+,65+,66+,67+,68+,69+,70+,72+,73+,74+,75+,76+/m1/s1.

What are the key properties of 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid?

2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid has a molecular weight of 1840.17 g/mol, XLogP of 1.74, 24 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-34,37-dibutyl-43-carbamoyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-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-4-yl]acetic acid is sourced from PubChem (CID 159792833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).