3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid

C91H124N20O22 — CID 130340123

About 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid

3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid (PubChem CID 130340123) has the molecular formula C91H124N20O22 and a molecular weight of 1850.11 g/mol. Its IUPAC name is 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid
• PubChem CID: 130340123
• Molecular Formula: C91H124N20O22
• Molecular Weight: 1850.11 g/mol
• Exact Mass: 1848.92
• IUPAC Name: 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]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)CCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@@]23C(=O)N3[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@@]23C(=O)N3[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/C91H124N20O22/c1-7-9-23-67-80(124)99-60(32-33-74(116)117)77(121)98-59(76(95)120)22-17-27-73(115)97-63(40-51-28-30-54(112)31-29-51)84(128)108-38-16-15-35-90(108)88(132)111(90)71(43-72(94)114)87(131)107-37-18-26-68(107)81(125)103-65(45-93)79(123)101-62(39-50(3)4)85(129)109-48-55(113)44-91(109)89(133)110(91)70(42-52-46-96-58-21-13-11-19-56(52)58)82(126)100-61(34-36-92)78(122)102-64(83(127)105(6)69(24-10-8-2)86(130)104(67)5)41-53-47-106(49-75(118)119)66-25-14-12-20-57(53)66/h11-14,19-21,25,28-31,46-47,50,55,59-65,67-71,96,112-113H,7-10,15-18,22-24,26-27,32-45,48-49,92-93H2,1-6H3,(H2,94,114)(H2,95,120)(H,97,115)(H,98,121)(H,99,124)(H,100,126)(H,101,123)(H,102,122)(H,103,125)(H,116,117)(H,118,119)/t55-,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,90-,91-,110?,111?/m1/s1
• InChIKey: RXUAVDCCAFDULP-VPXBQZOQSA-N
• XLogP: -1.46
• TPSA: 619.41 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.11
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid (CID 130340123) is 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]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(O)cc2)C(=O)N2CCCC[C@@]23C(=O)N3[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@@]23C(=O)N3[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-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid?

The InChIKey is RXUAVDCCAFDULP-VPXBQZOQSA-N. The full InChI is InChI=1S/C91H124N20O22/c1-7-9-23-67-80(124)99-60(32-33-74(116)117)77(121)98-59(76(95)120)22-17-27-73(115)97-63(40-51-28-30-54(112)31-29-51)84(128)108-38-16-15-35-90(108)88(132)111(90)71(43-72(94)114)87(131)107-37-18-26-68(107)81(125)103-65(45-93)79(123)101-62(39-50(3)4)85(129)109-48-55(113)44-91(109)89(133)110(91)70(42-52-46-96-58-21-13-11-19-56(52)58)82(126)100-61(34-36-92)78(122)102-64(83(127)105(6)69(24-10-8-2)86(130)104(67)5)41-53-47-106(49-75(118)119)66-25-14-12-20-57(53)66/h11-14,19-21,25,28-31,46-47,50,55,59-65,67-71,96,112-113H,7-10,15-18,22-24,26-27,32-45,48-49,92-93H2,1-6H3,(H2,94,114)(H2,95,120)(H,97,115)(H,98,121)(H,99,124)(H,100,126)(H,101,123)(H,102,122)(H,103,125)(H,116,117)(H,118,119)/t55-,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,90-,91-,110?,111?/m1/s1.

What are the key properties of 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid?

3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid has a molecular weight of 1850.11 g/mol, XLogP of -1.46, 25 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,10S,13S,16S,20R,22R,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]-20-hydroxy-49-[(4-hydroxyphenyl)methyl]-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-tetradecazahexacyclo[49.4.0.01,3.06,10.018,22.022,24]pentapentacontan-40-yl]propanoic acid is sourced from PubChem (CID 130340123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).