2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid

C92H131ClN20O19 — CID 121279785

About 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid

2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid (PubChem CID 121279785) has the molecular formula C92H131ClN20O19 and a molecular weight of 1856.63 g/mol. Its IUPAC name is 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 121279785
• Molecular Formula: C92H131ClN20O19
• Molecular Weight: 1856.63 g/mol
• Exact Mass: 1854.96
• IUPAC Name: 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-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(N)=O)CCCC(=O)N[C@@H](Cc2ccc(Cl)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
• InChI: InChI=1S/C92H131ClN20O19/c1-9-11-25-71-84(124)102-63(39-51(3)4)81(121)100-61(79(97)119)24-19-30-77(116)99-66(41-53-31-33-56(93)34-32-53)89(129)111-37-18-17-28-72(111)85(125)106-68(45-76(96)115)90(130)112-38-20-29-73(112)86(126)107-69(46-95)83(123)104-65(40-52(5)6)91(131)113-49-57(114)44-75(113)87(127)103-64(42-54-47-98-60-23-15-13-21-58(54)60)82(122)101-62(35-36-94)80(120)105-67(88(128)109(8)74(26-12-10-2)92(132)108(71)7)43-55-48-110(50-78(117)118)70-27-16-14-22-59(55)70/h13-16,21-23,27,31-34,47-48,51-52,57,61-69,71-75,98,114H,9-12,17-20,24-26,28-30,35-46,49-50,94-95H2,1-8H3,(H2,96,115)(H2,97,119)(H,99,116)(H,100,121)(H,101,122)(H,102,124)(H,103,127)(H,104,123)(H,105,120)(H,106,125)(H,107,126)(H,117,118)/t57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+/m1/s1
• InChIKey: VFYHVXBHXDOTRJ-VQUWLSMCSA-N
• XLogP: 0.56
• TPSA: 579.92 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.63
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid (CID 121279785) is 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-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(N)=O)CCCC(=O)N[C@@H](Cc2ccc(Cl)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 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is VFYHVXBHXDOTRJ-VQUWLSMCSA-N. The full InChI is InChI=1S/C92H131ClN20O19/c1-9-11-25-71-84(124)102-63(39-51(3)4)81(121)100-61(79(97)119)24-19-30-77(116)99-66(41-53-31-33-56(93)34-32-53)89(129)111-37-18-17-28-72(111)85(125)106-68(45-76(96)115)90(130)112-38-20-29-73(112)86(126)107-69(46-95)83(123)104-65(40-52(5)6)91(131)113-49-57(114)44-75(113)87(127)103-64(42-54-47-98-60-23-15-13-21-58(54)60)82(122)101-62(35-36-94)80(120)105-67(88(128)109(8)74(26-12-10-2)92(132)108(71)7)43-55-48-110(50-78(117)118)70-27-16-14-22-59(55)70/h13-16,21-23,27,31-34,47-48,51-52,57,61-69,71-75,98,114H,9-12,17-20,24-26,28-30,35-46,49-50,94-95H2,1-8H3,(H2,96,115)(H2,97,119)(H,99,116)(H,100,121)(H,101,122)(H,102,124)(H,103,127)(H,104,123)(H,105,120)(H,106,125)(H,107,126)(H,117,118)/t57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+/m1/s1.

What are the key properties of 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid?

2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 1856.63 g/mol, XLogP of 0.56, 24 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-49-[(4-chlorophenyl)methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16,40-bis(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-31-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 121279785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).