2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid

C91H130N20O19 — CID 121279838

About 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid

2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid (PubChem CID 121279838) has the molecular formula C91H130N20O19 and a molecular weight of 1808.16 g/mol. Its IUPAC name is 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 121279838
• Molecular Formula: C91H130N20O19
• Molecular Weight: 1808.16 g/mol
• Exact Mass: 1806.98
• IUPAC Name: 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]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(O)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@@]23C(=O)N3[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/C91H130N20O19/c1-9-11-25-70-81(121)99-63(39-51(3)4)78(118)96-36-19-23-60(94)77(117)100-65(41-53-30-32-56(112)33-31-53)86(126)108-37-18-17-28-71(108)82(122)103-67(44-75(95)114)87(127)109-38-20-29-72(109)83(123)104-68(46-93)80(120)101-64(40-52(5)6)88(128)110-49-57(113)45-91(110)90(130)111(91)74(43-54-47-97-61-24-15-13-21-58(54)61)84(124)98-62(34-35-92)79(119)102-66(85(125)106(8)73(26-12-10-2)89(129)105(70)7)42-55-48-107(50-76(115)116)69-27-16-14-22-59(55)69/h13-16,21-22,24,27,30-33,47-48,51-52,57,60,62-68,70-74,97,112-113H,9-12,17-20,23,25-26,28-29,34-46,49-50,92-94H2,1-8H3,(H2,95,114)(H,96,118)(H,98,124)(H,99,121)(H,100,117)(H,101,120)(H,102,119)(H,103,122)(H,104,123)(H,115,116)/t57-,60-,62+,63+,64+,65+,66+,67+,68+,70+,71+,72+,73+,74+,91-,111?/m1/s1
• InChIKey: AQXIJEFIOHKCMM-CMCDIZFBSA-N
• XLogP: -0.25
• TPSA: 574.06 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.16
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid (CID 121279838) is 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]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(O)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@@]23C(=O)N3[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,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is AQXIJEFIOHKCMM-CMCDIZFBSA-N. The full InChI is InChI=1S/C91H130N20O19/c1-9-11-25-70-81(121)99-63(39-51(3)4)78(118)96-36-19-23-60(94)77(117)100-65(41-53-30-32-56(112)33-31-53)86(126)108-37-18-17-28-71(108)82(122)103-67(44-75(95)114)87(127)109-38-20-29-72(109)83(123)104-68(46-93)80(120)101-64(40-52(5)6)88(128)110-49-57(113)45-91(110)90(130)111(91)74(43-54-47-97-61-24-15-13-21-58(54)61)84(124)98-62(34-35-92)79(119)102-66(85(125)106(8)73(26-12-10-2)89(129)105(70)7)42-55-48-107(50-76(115)116)69-27-16-14-22-59(55)69/h13-16,21-22,24,27,30-33,47-48,51-52,57,60,62-68,70-74,97,112-113H,9-12,17-20,23,25-26,28-29,34-46,49-50,92-94H2,1-8H3,(H2,95,114)(H,96,118)(H,98,124)(H,99,121)(H,100,117)(H,101,120)(H,102,119)(H,103,122)(H,104,123)(H,115,116)/t57-,60-,62+,63+,64+,65+,66+,67+,68+,70+,71+,72+,73+,74+,91-,111?/m1/s1.

What are the key properties of 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid?

2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 1808.16 g/mol, XLogP of -0.25, 23 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S,4S,10S,13S,16S,20R,22R,25S,28S,31S,34S,37S,40S,46R,49S)-46-amino-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-34,37-dibutyl-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazapentacyclo[49.4.0.06,10.018,22.022,24]pentapentacontan-31-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 121279838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).