3-[(1S,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-16-(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-40-yl]propanoic acid

C91H127FN20O21 — CID 121279794

IUPAC3-[(1S,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-16-(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-40-yl]propanoic acid
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)CCCC(=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](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
InChIInChI=1S/C91H127FN20O21/c1-7-9-23-69-83(125)101-60(33-34-76(116)117)79(121)99-59(78(96)120)22-17-28-75(115)98-64(40-51-29-31-54(92)32-30-51)88(130)110-37-16-15-26-70(110)84(126)105-66(44-74(95)114)89(131)111-38-18-27-71(111)85(127)106-67(45-94)82(124)103-63(39-50(3)4)90(132)112-48-55(113)43-73(112)86(128)102-62(41-52-46-97-58-21-13-11-19-56(52)58)81(123)100-61(35-36-93)80(122)104-65(87(129)108(6)72(24-10-8-2)91(133)107(69)5)42-53-47-109(49-77(118)119)68-25-14-12-20-57(53)68/h11-14,19-21,25,29-32,46-47,50,55,59-67,69-73,97,113H,7-10,15-18,22-24,26-28,33-45,48-49,93-94H2,1-6H3,(H2,95,114)(H2,96,120)(H,98,115)(H,99,121)(H,100,123)(H,101,125)(H,102,128)(H,103,124)(H,104,122)(H,105,126)(H,106,127)(H,116,117)(H,118,119)/t55-,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+/m1/s1
InChIKeySXCOSXZYCDMGMS-RZHRRLABSA-N
MW1856.13 g/mol
LogP-1.13
Rot. Bonds25

About 3-[(1S,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-16-(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-40-yl]propanoic acid

3-[(1S,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-16-(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-40-yl]propanoic acid (PubChem CID 121279794) has the molecular formula C91H127FN20O21 and a molecular weight of 1856.13 g/mol. Its IUPAC name is 3-[(1S,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-16-(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-40-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,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-16-(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-40-yl]propanoic acid
PubChem CID121279794
Molecular FormulaC91H127FN20O21
Molecular Weight1856.13 g/mol
Exact Mass1854.95
IUPAC Name3-[(1S,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-16-(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-40-yl]propanoic acid
SMILESCCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)CCCC(=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](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
InChIInChI=1S/C91H127FN20O21/c1-7-9-23-69-83(125)101-60(33-34-76(116)117)79(121)99-59(78(96)120)22-17-28-75(115)98-64(40-51-29-31-54(92)32-30-51)88(130)110-37-16-15-26-70(110)84(126)105-66(44-74(95)114)89(131)111-38-18-27-71(111)85(127)106-67(45-94)82(124)103-63(39-50(3)4)90(132)112-48-55(113)43-73(112)86(128)102-62(41-52-46-97-58-21-13-11-19-56(52)58)81(123)100-61(35-36-93)80(122)104-65(87(129)108(6)72(24-10-8-2)91(133)107(69)5)42-53-47-109(49-77(118)119)68-25-14-12-20-57(53)68/h11-14,19-21,25,29-32,46-47,50,55,59-67,69-73,97,113H,7-10,15-18,22-24,26-28,33-45,48-49,93-94H2,1-6H3,(H2,95,114)(H2,96,120)(H,98,115)(H,99,121)(H,100,123)(H,101,125)(H,102,128)(H,103,124)(H,104,122)(H,105,126)(H,106,127)(H,116,117)(H,118,119)/t55-,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+/m1/s1
InChIKeySXCOSXZYCDMGMS-RZHRRLABSA-N
XLogP-1.13
TPSA617.22 Ų
H-Bond Donors17
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001856.13
LogP ≤ 5-1.13
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1022

Analyze 3-[(1S,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-16-(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-40-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,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-16-(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-40-yl]propanoic acid?
The IUPAC name of 3-[(1S,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-16-(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-40-yl]propanoic acid (CID 121279794) is 3-[(1S,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-16-(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-40-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,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-16-(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-40-yl]propanoic acid?
The canonical SMILES for 3-[(1S,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-16-(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-40-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)CCCC(=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](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 3-[(1S,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-16-(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-40-yl]propanoic acid?
The InChIKey is SXCOSXZYCDMGMS-RZHRRLABSA-N. The full InChI is InChI=1S/C91H127FN20O21/c1-7-9-23-69-83(125)101-60(33-34-76(116)117)79(121)99-59(78(96)120)22-17-28-75(115)98-64(40-51-29-31-54(92)32-30-51)88(130)110-37-16-15-26-70(110)84(126)105-66(44-74(95)114)89(131)111-38-18-27-71(111)85(127)106-67(45-94)82(124)103-63(39-50(3)4)90(132)112-48-55(113)43-73(112)86(128)102-62(41-52-46-97-58-21-13-11-19-56(52)58)81(123)100-61(35-36-93)80(122)104-65(87(129)108(6)72(24-10-8-2)91(133)107(69)5)42-53-47-109(49-77(118)119)68-25-14-12-20-57(53)68/h11-14,19-21,25,29-32,46-47,50,55,59-67,69-73,97,113H,7-10,15-18,22-24,26-28,33-45,48-49,93-94H2,1-6H3,(H2,95,114)(H2,96,120)(H,98,115)(H,99,121)(H,100,123)(H,101,125)(H,102,128)(H,103,124)(H,104,122)(H,105,126)(H,106,127)(H,116,117)(H,118,119)/t55-,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+/m1/s1.
What are the key properties of 3-[(1S,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-16-(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-40-yl]propanoic acid?
3-[(1S,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-16-(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-40-yl]propanoic acid has a molecular weight of 1856.13 g/mol, XLogP of -1.13, 25 rotatable bonds, 17 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,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-16-(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-40-yl]propanoic acid is sourced from PubChem (CID 121279794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).