2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid

C93H131FN22O22 — CID 121277139

About 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid

2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid (PubChem CID 121277139) has the molecular formula C93H131FN22O22 and a molecular weight of 1928.20 g/mol. Its IUPAC name is 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 121277139
• Molecular Formula: C93H131FN22O22
• Molecular Weight: 1928.20 g/mol
• Exact Mass: 1926.98
• IUPAC Name: 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic 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(=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](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](CC(N)=O)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C93H131FN22O22/c1-11-13-23-70-86(131)105-61(34-49(3)4)83(128)110-68(81(126)101-44-77(98)121)43-99-45-78(122)102-65(36-52-27-29-55(94)30-28-52)89(134)111(8)51(7)80(125)107-67(41-76(97)120)91(136)115-33-19-26-71(115)87(132)103-60(31-32-74(95)118)82(127)108-64(35-50(5)6)92(137)116-47-56(117)39-73(116)88(133)106-62(37-53-42-100-59-22-17-15-20-57(53)59)84(129)104-63(40-75(96)119)85(130)109-66(90(135)113(10)72(24-14-12-2)93(138)112(70)9)38-54-46-114(48-79(123)124)69-25-18-16-21-58(54)69/h15-18,20-22,25,27-30,42,46,49-51,56,60-68,70-73,99-100,117H,11-14,19,23-24,26,31-41,43-45,47-48H2,1-10H3,(H2,95,118)(H2,96,119)(H2,97,120)(H2,98,121)(H,101,126)(H,102,122)(H,103,132)(H,104,129)(H,105,131)(H,106,133)(H,107,125)(H,108,127)(H,109,130)(H,110,128)(H,123,124)/t51-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-/m0/s1
• InChIKey: JLDFSXFTOJNYSL-UHADKVPGSA-N
• XLogP: -3.12
• TPSA: 655.19 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.20
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid (CID 121277139) is 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic 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(=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](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](CC(N)=O)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is JLDFSXFTOJNYSL-UHADKVPGSA-N. The full InChI is InChI=1S/C93H131FN22O22/c1-11-13-23-70-86(131)105-61(34-49(3)4)83(128)110-68(81(126)101-44-77(98)121)43-99-45-78(122)102-65(36-52-27-29-55(94)30-28-52)89(134)111(8)51(7)80(125)107-67(41-76(97)120)91(136)115-33-19-26-71(115)87(132)103-60(31-32-74(95)118)82(127)108-64(35-50(5)6)92(137)116-47-56(117)39-73(116)88(133)106-62(37-53-42-100-59-22-17-15-20-57(53)59)84(129)104-63(40-75(96)119)85(130)109-66(90(135)113(10)72(24-14-12-2)93(138)112(70)9)38-54-46-114(48-79(123)124)69-25-18-16-21-58(54)69/h15-18,20-22,25,27-30,42,46,49-51,56,60-68,70-73,99-100,117H,11-14,19,23-24,26,31-41,43-45,47-48H2,1-10H3,(H2,95,118)(H2,96,119)(H2,97,120)(H2,98,121)(H,101,126)(H,102,122)(H,103,132)(H,104,129)(H,105,131)(H,106,133)(H,107,125)(H,108,127)(H,109,130)(H,110,128)(H,123,124)/t51-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-/m0/s1.

What are the key properties of 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid?

2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 1928.20 g/mol, XLogP of -3.12, 28 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-21-[(4-fluorophenyl)methyl]-50-hydroxy-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-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-39-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 121277139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).