3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid

C91H122FN21O25 — CID 130328447

About 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[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)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid (PubChem CID 130328447) has the molecular formula C91H122FN21O25 and a molecular weight of 1929.10 g/mol. Its IUPAC name is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid
• PubChem CID: 130328447
• Molecular Formula: C91H122FN21O25
• Molecular Weight: 1929.10 g/mol
• Exact Mass: 1927.89
• IUPAC Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid
• SMILES: 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)CNCC(=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](CCC(N)=O)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](CC(N)=O)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H122FN21O25/c1-5-7-19-66-83(130)100-57(29-32-75(119)120)80(127)107-64(78(96)125)43-97-44-74(118)99-61(36-48-24-26-51(92)27-25-48)89(136)111-34-14-13-22-67(111)85(132)106-63(41-73(95)117)90(137)112-35-15-23-68(112)84(131)101-56(28-31-71(93)115)79(126)102-58(30-33-76(121)122)88(135)113-46-52(114)39-70(113)86(133)104-59(37-49-42-98-55-18-11-9-16-53(49)55)81(128)103-60(40-72(94)116)82(129)105-62(87(134)109(4)69(20-8-6-2)91(138)108(66)3)38-50-45-110(47-77(123)124)65-21-12-10-17-54(50)65/h9-12,16-18,21,24-27,42,45,52,56-64,66-70,97-98,114H,5-8,13-15,19-20,22-23,28-41,43-44,46-47H2,1-4H3,(H2,93,115)(H2,94,116)(H2,95,117)(H2,96,125)(H,99,118)(H,100,130)(H,101,131)(H,102,126)(H,103,128)(H,104,133)(H,105,129)(H,106,132)(H,107,127)(H,119,120)(H,121,122)(H,123,124)/t52-,56+,57+,58+,59+,60+,61+,62+,63+,64+,66+,67+,68+,69+,70+/m1/s1
• InChIKey: VRAPHDSFWMLLAT-WWGCMQCQSA-N
• XLogP: -4.06
• TPSA: 700.69 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.10
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

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)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[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)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid (CID 130328447) is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[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)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[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)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[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)CNCC(=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](CCC(N)=O)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](CC(N)=O)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)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid?

The InChIKey is VRAPHDSFWMLLAT-WWGCMQCQSA-N. The full InChI is InChI=1S/C91H122FN21O25/c1-5-7-19-66-83(130)100-57(29-32-75(119)120)80(127)107-64(78(96)125)43-97-44-74(118)99-61(36-48-24-26-51(92)27-25-48)89(136)111-34-14-13-22-67(111)85(132)106-63(41-73(95)117)90(137)112-35-15-23-68(112)84(131)101-56(28-31-71(93)115)79(126)102-58(30-33-76(121)122)88(135)113-46-52(114)39-70(113)86(133)104-59(37-49-42-98-55-18-11-9-16-53(49)55)81(128)103-60(40-72(94)116)82(129)105-62(87(134)109(4)69(20-8-6-2)91(138)108(66)3)38-50-45-110(47-77(123)124)65-21-12-10-17-54(50)65/h9-12,16-18,21,24-27,42,45,52,56-64,66-70,97-98,114H,5-8,13-15,19-20,22-23,28-41,43-44,46-47H2,1-4H3,(H2,93,115)(H2,94,116)(H2,95,117)(H2,96,125)(H,99,118)(H,100,130)(H,101,131)(H,102,126)(H,103,128)(H,104,133)(H,105,129)(H,106,132)(H,107,127)(H,119,120)(H,121,122)(H,123,124)/t52-,56+,57+,58+,59+,60+,61+,62+,63+,64+,66+,67+,68+,69+,70+/m1/s1.

What are the key properties of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43S,49S)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[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)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid has a molecular weight of 1929.10 g/mol, XLogP of -4.06, 28 rotatable bonds, 19 hydrogen bond donors, and 24 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)-4,28-bis(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-34,37-dibutyl-43-carbamoyl-16-(2-carboxyethyl)-31-[[1-(carboxymethyl)indol-3-yl]methyl]-49-[(4-fluorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-3,6,12,15,18,24,27,30,33,36,39,42,45,48,51-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-40-yl]propanoic acid is sourced from PubChem (CID 130328447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).