3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid

C91H128N20O23S — CID 130415630

About 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid

3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid (PubChem CID 130415630) has the molecular formula C91H128N20O23S and a molecular weight of 1902.21 g/mol. Its IUPAC name is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid
• PubChem CID: 130415630
• Molecular Formula: C91H128N20O23S
• Molecular Weight: 1902.21 g/mol
• Exact Mass: 1900.92
• IUPAC Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(=O)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](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H128N20O23S/c1-7-9-25-69-83(126)98-60(24-15-17-35-106(3)4)79(122)105-68(78(121)96-46-74(93)115)49-135-50-75(116)97-63(38-51-29-31-54(113)32-30-51)89(132)109-36-18-16-27-70(109)84(127)102-65(42-77(119)120)90(133)110-37-19-28-71(110)85(128)103-66(43-92)81(124)99-61(33-34-76(117)118)88(131)111-47-55(114)41-73(111)86(129)100-62(39-52-44-94-58-22-13-11-20-56(52)58)80(123)104-67(48-112)82(125)101-64(40-53-45-95-59-23-14-12-21-57(53)59)87(130)108(6)72(26-10-8-2)91(134)107(69)5/h11-14,20-23,29-32,44-45,55,60-73,94-95,112-114H,7-10,15-19,24-28,33-43,46-50,92H2,1-6H3,(H2,93,115)(H,96,121)(H,97,116)(H,98,126)(H,99,124)(H,100,129)(H,101,125)(H,102,127)(H,103,128)(H,104,123)(H,105,122)(H,117,118)(H,119,120)/t55-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+/m1/s1
• InChIKey: ZSQTVAWYPNKOBN-NRETZCQYSA-N
• XLogP: -2.52
• TPSA: 631.77 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1902.21
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The IUPAC name of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid (CID 130415630) is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The canonical SMILES for 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(=O)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](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The InChIKey is ZSQTVAWYPNKOBN-NRETZCQYSA-N. The full InChI is InChI=1S/C91H128N20O23S/c1-7-9-25-69-83(126)98-60(24-15-17-35-106(3)4)79(122)105-68(78(121)96-46-74(93)115)49-135-50-75(116)97-63(38-51-29-31-54(113)32-30-51)89(132)109-36-18-16-27-70(109)84(127)102-65(42-77(119)120)90(133)110-37-19-28-71(110)85(128)103-66(43-92)81(124)99-61(33-34-76(117)118)88(131)111-47-55(114)41-73(111)86(129)100-62(39-52-44-94-58-22-13-11-20-56(52)58)80(123)104-67(48-112)82(125)101-64(40-53-45-95-59-23-14-12-21-57(53)59)87(130)108(6)72(26-10-8-2)91(134)107(69)5/h11-14,20-23,29-32,44-45,55,60-73,94-95,112-114H,7-10,15-19,24-28,33-43,46-50,92H2,1-6H3,(H2,93,115)(H,96,121)(H,97,116)(H,98,126)(H,99,124)(H,100,129)(H,101,125)(H,102,127)(H,103,128)(H,104,123)(H,105,122)(H,117,118)(H,119,120)/t55-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+/m1/s1.

What are the key properties of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid has a molecular weight of 1902.21 g/mol, XLogP of -2.52, 27 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-13-(aminomethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-34,37-dibutyl-4-(carboxymethyl)-40-[4-(dimethylamino)butyl]-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid is sourced from PubChem (CID 130415630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).