3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid

C92H128N20O22 — CID 121279789

About 3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid

3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid (PubChem CID 121279789) has the molecular formula C92H128N20O22 and a molecular weight of 1866.15 g/mol. Its IUPAC name is 3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid
• PubChem CID: 121279789
• Molecular Formula: C92H128N20O22
• Molecular Weight: 1866.15 g/mol
• Exact Mass: 1864.95
• IUPAC Name: 3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic 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(OC)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](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](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C92H128N20O22/c1-8-10-24-69-83(125)102-63(40-51(3)4)80(122)99-60(78(96)120)23-18-28-75(115)98-65(41-52-29-31-56(134-7)32-30-52)88(130)111-39-17-16-36-92(111)91(133)112(92)73(45-74(95)114)90(132)109-38-19-27-70(109)84(126)105-67(46-94)82(124)101-62(33-34-76(116)117)87(129)110-49-55(113)44-72(110)85(127)103-64(42-53-47-97-59-22-14-12-20-57(53)59)81(123)100-61(35-37-93)79(121)104-66(86(128)107(6)71(25-11-9-2)89(131)106(69)5)43-54-48-108(50-77(118)119)68-26-15-13-21-58(54)68/h12-15,20-22,26,29-32,47-48,51,55,60-67,69-73,97,113H,8-11,16-19,23-25,27-28,33-46,49-50,93-94H2,1-7H3,(H2,95,114)(H2,96,120)(H,98,115)(H,99,122)(H,100,123)(H,101,124)(H,102,125)(H,103,127)(H,104,121)(H,105,126)(H,116,117)(H,118,119)/t55-,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+,92-,112?/m1/s1
• InChIKey: RFNAOCCJGUSEPA-XRZJTCHDSA-N
• XLogP: -1.21
• TPSA: 617.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1866.15
LogP ≤ 5	-1.21
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,22S,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-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The IUPAC name of 3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid (CID 121279789) is 3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The canonical SMILES for 3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic 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(OC)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](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](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,22S,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-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The InChIKey is RFNAOCCJGUSEPA-XRZJTCHDSA-N. The full InChI is InChI=1S/C92H128N20O22/c1-8-10-24-69-83(125)102-63(40-51(3)4)80(122)99-60(78(96)120)23-18-28-75(115)98-65(41-52-29-31-56(134-7)32-30-52)88(130)111-39-17-16-36-92(111)91(133)112(92)73(45-74(95)114)90(132)109-38-19-27-70(109)84(126)105-67(46-94)82(124)101-62(33-34-76(116)117)87(129)110-49-55(113)44-72(110)85(127)103-64(42-53-47-97-59-22-14-12-20-57(53)59)81(123)100-61(35-37-93)79(121)104-66(86(128)107(6)71(25-11-9-2)89(131)106(69)5)43-54-48-108(50-77(118)119)68-26-15-13-21-58(54)68/h12-15,20-22,26,29-32,47-48,51,55,60-67,69-73,97,113H,8-11,16-19,23-25,27-28,33-46,49-50,93-94H2,1-7H3,(H2,95,114)(H2,96,120)(H,98,115)(H,99,122)(H,100,123)(H,101,124)(H,102,125)(H,103,127)(H,104,121)(H,105,126)(H,116,117)(H,118,119)/t55-,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+,92-,112?/m1/s1.

What are the key properties of 3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

3-[(1R,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-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid has a molecular weight of 1866.15 g/mol, XLogP of -1.21, 26 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,22S,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-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(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-tetradecazapentacyclo[49.4.0.01,3.06,10.018,22]pentapentacontan-16-yl]propanoic acid is sourced from PubChem (CID 121279789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).