3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

C91H124FN23O25 — CID 121277163

About 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (PubChem CID 121277163) has the molecular formula C91H124FN23O25 and a molecular weight of 1959.13 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid
• PubChem CID: 121277163
• Molecular Formula: C91H124FN23O25
• Molecular Weight: 1959.13 g/mol
• Exact Mass: 1957.91
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-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(=O)NCC(N)=O)CNCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N(C)[C@@H](C)C(=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(N)=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/C91H124FN23O25/c1-7-9-19-66-84(133)102-57(29-32-76(123)124)81(130)109-64(79(128)100-42-74(97)121)41-98-43-75(122)101-61(34-48-23-25-51(92)26-24-48)87(136)110(4)47(3)78(127)107-63(39-73(96)120)90(139)114-33-15-22-67(114)85(134)103-56(27-30-70(93)117)80(129)104-58(28-31-71(94)118)89(138)115-45-52(116)37-69(115)86(135)106-59(35-49-40-99-55-18-13-11-16-53(49)55)82(131)105-60(38-72(95)119)83(132)108-62(88(137)112(6)68(20-10-8-2)91(140)111(66)5)36-50-44-113(46-77(125)126)65-21-14-12-17-54(50)65/h11-14,16-18,21,23-26,40,44,47,52,56-64,66-69,98-99,116H,7-10,15,19-20,22,27-39,41-43,45-46H2,1-6H3,(H2,93,117)(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,100,128)(H,101,122)(H,102,133)(H,103,134)(H,104,129)(H,105,131)(H,106,135)(H,107,127)(H,108,132)(H,109,130)(H,123,124)(H,125,126)/t47-,52+,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-,69-/m0/s1
• InChIKey: XMPLTCQZVKHVJN-VEVSSEKUSA-N
• XLogP: -6.08
• TPSA: 735.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1959.13
LogP ≤ 5	-6.08
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (CID 121277163) is 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-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(=O)NCC(N)=O)CNCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N(C)[C@@H](C)C(=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(N)=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-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The InChIKey is XMPLTCQZVKHVJN-VEVSSEKUSA-N. The full InChI is InChI=1S/C91H124FN23O25/c1-7-9-19-66-84(133)102-57(29-32-76(123)124)81(130)109-64(79(128)100-42-74(97)121)41-98-43-75(122)101-61(34-48-23-25-51(92)26-24-48)87(136)110(4)47(3)78(127)107-63(39-73(96)120)90(139)114-33-15-22-67(114)85(134)103-56(27-30-70(93)117)80(129)104-58(28-31-71(94)118)89(138)115-45-52(116)37-69(115)86(135)106-59(35-49-40-99-55-18-13-11-16-53(49)55)82(131)105-60(38-72(95)119)83(132)108-62(88(137)112(6)68(20-10-8-2)91(140)111(66)5)36-50-44-113(46-77(125)126)65-21-14-12-17-54(50)65/h11-14,16-18,21,23-26,40,44,47,52,56-64,66-69,98-99,116H,7-10,15,19-20,22,27-39,41-43,45-46H2,1-6H3,(H2,93,117)(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,100,128)(H,101,122)(H,102,133)(H,103,134)(H,104,129)(H,105,131)(H,106,135)(H,107,127)(H,108,132)(H,109,130)(H,123,124)(H,125,126)/t47-,52+,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-,69-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid has a molecular weight of 1959.13 g/mol, XLogP of -6.08, 30 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3,6-bis(3-amino-3-oxopropyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid is sourced from PubChem (CID 121277163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).