3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid

C90H123FN20O22 — CID 121279911

About 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid

3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid (PubChem CID 121279911) has the molecular formula C90H123FN20O22 and a molecular weight of 1856.09 g/mol. Its IUPAC name is 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid
• PubChem CID: 121279911
• Molecular Formula: C90H123FN20O22
• Molecular Weight: 1856.09 g/mol
• Exact Mass: 1854.91
• IUPAC Name: 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]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)N[C@H](C(N)=O)COCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC[C@@]23C(=O)N3[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)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/C90H123FN20O22/c1-7-9-21-67-81(124)100-60(36-49(3)4)78(121)104-65(76(95)119)47-133-48-73(114)97-62(37-50-25-27-53(91)28-26-50)86(129)110-35-16-15-32-90(110)89(132)111(90)71(41-72(94)113)88(131)108-34-17-24-68(108)82(125)103-64(42-93)80(123)99-59(29-30-74(115)116)85(128)109-45-54(112)40-70(109)83(126)101-61(38-51-43-96-57-20-13-11-18-55(51)57)79(122)98-58(31-33-92)77(120)102-63(84(127)106(6)69(22-10-8-2)87(130)105(67)5)39-52-44-107(46-75(117)118)66-23-14-12-19-56(52)66/h11-14,18-20,23,25-28,43-44,49,54,58-65,67-71,96,112H,7-10,15-17,21-22,24,29-42,45-48,92-93H2,1-6H3,(H2,94,113)(H2,95,119)(H,97,114)(H,98,122)(H,99,123)(H,100,124)(H,101,126)(H,102,120)(H,103,125)(H,104,121)(H,115,116)(H,117,118)/t54-,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,90-,111?/m1/s1
• InChIKey: DMLJOULSFVBVDX-WTMIEKHWSA-N
• XLogP: -2.23
• TPSA: 617.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.09
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid (CID 121279911) is 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]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)N[C@H](C(N)=O)COCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCCC[C@@]23C(=O)N3[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)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 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The InChIKey is DMLJOULSFVBVDX-WTMIEKHWSA-N. The full InChI is InChI=1S/C90H123FN20O22/c1-7-9-21-67-81(124)100-60(36-49(3)4)78(121)104-65(76(95)119)47-133-48-73(114)97-62(37-50-25-27-53(91)28-26-50)86(129)110-35-16-15-32-90(110)89(132)111(90)71(41-72(94)113)88(131)108-34-17-24-68(108)82(125)103-64(42-93)80(123)99-59(29-30-74(115)116)85(128)109-45-54(112)40-70(109)83(126)101-61(38-51-43-96-57-20-13-11-18-55(51)57)79(122)98-58(31-33-92)77(120)102-63(84(127)106(6)69(22-10-8-2)87(130)105(67)5)39-52-44-107(46-75(117)118)66-23-14-12-19-56(52)66/h11-14,18-20,23,25-28,43-44,49,54,58-65,67-71,96,112H,7-10,15-17,21-22,24,29-42,45-48,92-93H2,1-6H3,(H2,94,113)(H2,95,119)(H,97,114)(H,98,122)(H,99,123)(H,100,124)(H,101,126)(H,102,120)(H,103,125)(H,104,121)(H,115,116)(H,117,118)/t54-,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,90-,111?/m1/s1.

What are the key properties of 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid has a molecular weight of 1856.09 g/mol, XLogP of -2.23, 25 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-28-(2-aminoethyl)-13-(aminomethyl)-4-(2-amino-2-oxoethyl)-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-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-oxa-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid is sourced from PubChem (CID 121279911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).