2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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

C93H135N19O18 — CID 160777916

About 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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 160777916) has the molecular formula C93H135N19O18 and a molecular weight of 1807.22 g/mol. Its IUPAC name is 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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: 160777916
• Molecular Formula: C93H135N19O18
• Molecular Weight: 1807.22 g/mol
• Exact Mass: 1806.02
• IUPAC Name: 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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(C)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/C93H135N19O18/c1-10-12-26-73-86(123)101-66(40-53(3)4)83(120)98-37-20-24-63(96)82(119)102-68(42-56-33-31-55(7)32-34-56)90(127)110-38-19-18-29-74(110)87(124)105-70(47-79(97)115)91(128)111-39-21-30-75(111)88(125)106-71(48-95)85(122)103-67(41-54(5)6)92(129)112-51-60(113)46-77(112)78(114)45-57(43-58-49-99-64-25-16-14-22-61(58)64)81(118)100-65(35-36-94)84(121)104-69(89(126)108(9)76(27-13-11-2)93(130)107(73)8)44-59-50-109(52-80(116)117)72-28-17-15-23-62(59)72/h14-17,22-23,25,28,31-34,49-50,53-54,57,60,63,65-71,73-77,99,113H,10-13,18-21,24,26-27,29-30,35-48,51-52,94-96H2,1-9H3,(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)/t57-,60-,63+,65+,66+,67+,68+,69+,70+,71+,73+,74+,75+,76+,77+/m1/s1
• InChIKey: SAERDLLCFGXDFR-TWABOSHKSA-N
• XLogP: 1.39
• 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	1807.22
LogP ≤ 5	1.39
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,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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 160777916) is 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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(C)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,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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 SAERDLLCFGXDFR-TWABOSHKSA-N. The full InChI is InChI=1S/C93H135N19O18/c1-10-12-26-73-86(123)101-66(40-53(3)4)83(120)98-37-20-24-63(96)82(119)102-68(42-56-33-31-55(7)32-34-56)90(127)110-38-19-18-29-74(110)87(124)105-70(47-79(97)115)91(128)111-39-21-30-75(111)88(125)106-71(48-95)85(122)103-67(41-54(5)6)92(129)112-51-60(113)46-77(112)78(114)45-57(43-58-49-99-64-25-16-14-22-61(58)64)81(118)100-65(35-36-94)84(121)104-69(89(126)108(9)76(27-13-11-2)93(130)107(73)8)44-59-50-109(52-80(116)117)72-28-17-15-23-62(59)72/h14-17,22-23,25,28,31-34,49-50,53-54,57,60,63,65-71,73-77,99,113H,10-13,18-21,24,26-27,29-30,35-48,51-52,94-96H2,1-9H3,(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)/t57-,60-,63+,65+,66+,67+,68+,69+,70+,71+,73+,74+,75+,76+,77+/m1/s1.

What are the key properties of 2-[3-[[(1S,4S,10S,13S,16S,20R,22S,25R,28S,31S,34S,37S,40S,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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 1807.22 g/mol, XLogP of 1.39, 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,46S,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-49-[(4-methylphenyl)methyl]-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 160777916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).