(1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide

C89H120N22O21S — CID 130419681

About (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide

(1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide (PubChem CID 130419681) has the molecular formula C89H120N22O21S and a molecular weight of 1866.14 g/mol. Its IUPAC name is (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide.

Molecular Properties

• Compound Name: (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide
• PubChem CID: 130419681
• Molecular Formula: C89H120N22O21S
• Molecular Weight: 1866.14 g/mol
• Exact Mass: 1864.87
• IUPAC Name: (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](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(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCOC[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/C89H120N22O21S/c1-6-8-21-67-81(123)98-49(3)76(118)106-66(77(119)96-43-74(92)116)46-133-47-75(117)99-62(35-50-25-27-54(113)28-26-50)87(129)109-31-15-14-23-68(109)83(125)104-64(39-73(91)115)88(130)110-32-16-24-69(110)82(124)102-61(38-53-42-93-48-97-53)79(121)100-59(29-30-72(90)114)86(128)111-33-34-132-45-71(111)84(126)101-60(36-51-40-94-57-19-12-10-17-55(51)57)78(120)105-65(44-112)80(122)103-63(37-52-41-95-58-20-13-11-18-56(52)58)85(127)108(5)70(22-9-7-2)89(131)107(67)4/h10-13,17-20,25-28,40-42,48-49,59-71,94-95,112-113H,6-9,14-16,21-24,29-39,43-47H2,1-5H3,(H2,90,114)(H2,91,115)(H2,92,116)(H,93,97)(H,96,119)(H,98,123)(H,99,117)(H,100,121)(H,101,126)(H,102,124)(H,103,122)(H,104,125)(H,105,120)(H,106,118)/t49-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: RJUKLSMCPAYELC-KTGSRFJESA-N
• XLogP: -3.15
• TPSA: 631.77 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1866.14
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide?

The IUPAC name of (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide (CID 130419681) is (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide.

What is the SMILES notation for (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide?

The canonical SMILES for (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](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(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCOC[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 (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide?

The InChIKey is RJUKLSMCPAYELC-KTGSRFJESA-N. The full InChI is InChI=1S/C89H120N22O21S/c1-6-8-21-67-81(123)98-49(3)76(118)106-66(77(119)96-43-74(92)116)46-133-47-75(117)99-62(35-50-25-27-54(113)28-26-50)87(129)109-31-15-14-23-68(109)83(125)104-64(39-73(91)115)88(130)110-32-16-24-69(110)82(124)102-61(38-53-42-93-48-97-53)79(121)100-59(29-30-72(90)114)86(128)111-33-34-132-45-71(111)84(126)101-60(36-51-40-94-57-19-12-10-17-55(51)57)78(120)105-65(44-112)80(122)103-63(37-52-41-95-58-20-13-11-18-56(52)58)85(127)108(5)70(22-9-7-2)89(131)107(67)4/h10-13,17-20,25-28,40-42,48-49,59-71,94-95,112-113H,6-9,14-16,21-24,29-39,43-47H2,1-5H3,(H2,90,114)(H2,91,115)(H2,92,116)(H,93,97)(H,96,119)(H,98,123)(H,99,117)(H,100,121)(H,101,126)(H,102,124)(H,103,122)(H,104,125)(H,105,120)(H,106,118)/t49-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide?

(1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide has a molecular weight of 1866.14 g/mol, XLogP of -3.15, 23 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,10S,13S,16S,23S,26S,29S,32S,35S,38S,41S,44R,50S)-N,4-bis(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-35,38-dibutyl-29-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-26,32-bis(1H-indol-3-ylmethyl)-34,37,41-trimethyl-2,5,11,14,17,24,27,30,33,36,39,42,48,51-tetradecaoxo-21-oxa-46-thia-3,6,12,15,18,25,28,31,34,37,40,43,49,52-tetradecazatetracyclo[50.4.0.06,10.018,23]hexapentacontane-44-carboxamide is sourced from PubChem (CID 130419681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).