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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid

C91H128FN19O20 — CID 160783917

About 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid

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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid (PubChem CID 160783917) has the molecular formula C91H128FN19O20 and a molecular weight of 1827.14 g/mol. Its IUPAC name is 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid
• PubChem CID: 160783917
• Molecular Formula: C91H128FN19O20
• Molecular Weight: 1827.14 g/mol
• Exact Mass: 1825.96
• IUPAC Name: 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic 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(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](CCC(=O)O)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/C91H128FN19O20/c1-7-9-23-70-84(124)101-64(39-51(3)4)81(121)97-36-17-21-60(95)80(120)102-65(40-52-28-30-56(92)31-29-52)89(129)109-37-16-15-26-71(109)85(125)104-67(45-76(96)114)90(130)110-38-18-27-72(110)86(126)105-68(46-94)83(123)100-63(32-33-77(115)116)88(128)111-49-57(112)44-74(111)75(113)43-53(41-54-47-98-61-22-13-11-19-58(54)61)79(119)99-62(34-35-93)82(122)103-66(87(127)107(6)73(24-10-8-2)91(131)106(70)5)42-55-48-108(50-78(117)118)69-25-14-12-20-59(55)69/h11-14,19-20,22,25,28-31,47-48,51,53,57,60,62-68,70-74,98,112H,7-10,15-18,21,23-24,26-27,32-46,49-50,93-95H2,1-6H3,(H2,96,114)(H,97,121)(H,99,119)(H,100,123)(H,101,124)(H,102,120)(H,103,122)(H,104,125)(H,105,126)(H,115,116)(H,117,118)/t53-,57-,60+,62+,63+,64+,65+,66+,67+,68+,70+,71+,72+,73+,74+/m1/s1
• InChIKey: SAYKVPOGSMWKKY-URRZZCCSSA-N
• XLogP: 0.04
• TPSA: 588.12 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.14
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid?

The IUPAC name of 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid (CID 160783917) is 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid.

What is the SMILES notation for 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid?

The canonical SMILES for 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic 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(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](CCC(=O)O)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 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid?

The InChIKey is SAYKVPOGSMWKKY-URRZZCCSSA-N. The full InChI is InChI=1S/C91H128FN19O20/c1-7-9-23-70-84(124)101-64(39-51(3)4)81(121)97-36-17-21-60(95)80(120)102-65(40-52-28-30-56(92)31-29-52)89(129)109-37-16-15-26-71(109)85(125)104-67(45-76(96)114)90(130)110-38-18-27-72(110)86(126)105-68(46-94)83(123)100-63(32-33-77(115)116)88(128)111-49-57(112)44-74(111)75(113)43-53(41-54-47-98-61-22-13-11-19-58(54)61)79(119)99-62(34-35-93)82(122)103-66(87(127)107(6)73(24-10-8-2)91(131)106(70)5)42-55-48-108(50-78(117)118)69-25-14-12-20-59(55)69/h11-14,19-20,22,25,28-31,47-48,51,53,57,60,62-68,70-74,98,112H,7-10,15-18,21,23-24,26-27,32-46,49-50,93-95H2,1-6H3,(H2,96,114)(H,97,121)(H,99,119)(H,100,123)(H,101,124)(H,102,120)(H,103,122)(H,104,125)(H,105,126)(H,115,116)(H,117,118)/t53-,57-,60+,62+,63+,64+,65+,66+,67+,68+,70+,71+,72+,73+,74+/m1/s1.

What are the key properties of 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid?

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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid has a molecular weight of 1827.14 g/mol, XLogP of 0.04, 24 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-40-(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-16-yl]propanoic acid is sourced from PubChem (CID 160783917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).