2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid

C91H131ClN20O18 — CID 121279845

About 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[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,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid (PubChem CID 121279845) has the molecular formula C91H131ClN20O18 and a molecular weight of 1828.62 g/mol. Its IUPAC name is 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[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,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 121279845
• Molecular Formula: C91H131ClN20O18
• Molecular Weight: 1828.62 g/mol
• Exact Mass: 1826.96
• IUPAC Name: 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[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(Cl)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)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/C91H131ClN20O18/c1-9-11-25-71-83(122)100-63(39-51(3)4)79(118)97-36-19-23-60(95)78(117)102-66(41-53-30-32-56(92)33-31-53)88(127)110-37-18-17-28-72(110)84(123)105-68(45-76(96)114)89(128)111-38-20-29-73(111)85(124)106-69(46-94)82(121)103-65(40-52(5)6)90(129)112-49-57(113)44-75(112)86(125)101-64(42-54-47-98-61-24-15-13-21-58(54)61)81(120)99-62(34-35-93)80(119)104-67(87(126)108(8)74(26-12-10-2)91(130)107(71)7)43-55-48-109(50-77(115)116)70-27-16-14-22-59(55)70/h13-16,21-22,24,27,30-33,47-48,51-52,57,60,62-69,71-75,98,113H,9-12,17-20,23,25-26,28-29,34-46,49-50,93-95H2,1-8H3,(H2,96,114)(H,97,118)(H,99,120)(H,100,122)(H,101,125)(H,102,117)(H,103,121)(H,104,119)(H,105,123)(H,106,124)(H,115,116)/t57-,60+,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+/m1/s1
• InChIKey: MJDJHKRMXKDVNM-UNAAFOCLSA-N
• XLogP: 0.65
• TPSA: 562.85 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.62
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[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,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid (CID 121279845) is 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[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,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[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,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[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(Cl)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)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 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is MJDJHKRMXKDVNM-UNAAFOCLSA-N. The full InChI is InChI=1S/C91H131ClN20O18/c1-9-11-25-71-83(122)100-63(39-51(3)4)79(118)97-36-19-23-60(95)78(117)102-66(41-53-30-32-56(92)33-31-53)88(127)110-37-18-17-28-72(110)84(123)105-68(45-76(96)114)89(128)111-38-20-29-73(111)85(124)106-69(46-94)82(121)103-65(40-52(5)6)90(129)112-49-57(113)44-75(112)86(125)101-64(42-54-47-98-61-24-15-13-21-58(54)61)81(120)99-62(34-35-93)80(119)104-67(87(126)108(8)74(26-12-10-2)91(130)107(71)7)43-55-48-109(50-77(115)116)70-27-16-14-22-59(55)70/h13-16,21-22,24,27,30-33,47-48,51-52,57,60,62-69,71-75,98,113H,9-12,17-20,23,25-26,28-29,34-46,49-50,93-95H2,1-8H3,(H2,96,114)(H,97,118)(H,99,120)(H,100,122)(H,101,125)(H,102,117)(H,103,121)(H,104,119)(H,105,123)(H,106,124)(H,115,116)/t57-,60+,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+/m1/s1.

What are the key properties of 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[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,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 1828.62 g/mol, XLogP of 0.65, 23 rotatable bonds, 16 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,25S,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-49-[(4-chlorophenyl)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-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 121279845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).