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

C93H124N18O22S — CID 159583229

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

2-[(1S,4S,10S,13S,16R,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36,40-trimethyl-31-[(1-methylindol-3-yl)methyl]-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-6,12,18,24,27,30,33,36,39,48,51-undecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid (PubChem CID 159583229) has the molecular formula C93H124N18O22S and a molecular weight of 1878.19 g/mol. Its IUPAC name is 2-[(1S,4S,10S,13S,16R,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36,40-trimethyl-31-[(1-methylindol-3-yl)methyl]-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-6,12,18,24,27,30,33,36,39,48,51-undecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,10S,13S,16R,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36,40-trimethyl-31-[(1-methylindol-3-yl)methyl]-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-6,12,18,24,27,30,33,36,39,48,51-undecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid
• PubChem CID: 159583229
• Molecular Formula: C93H124N18O22S
• Molecular Weight: 1878.19 g/mol
• Exact Mass: 1876.89
• IUPAC Name: 2-[(1S,4S,10S,13S,16R,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36,40-trimethyl-31-[(1-methylindol-3-yl)methyl]-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-6,12,18,24,27,30,33,36,39,48,51-undecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)C[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)C[C@@H](CCC(N)=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](Cc2cn(C)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C93H124N18O22S/c1-7-9-21-72-86(126)100-52(3)76(115)39-58(83(123)98-45-80(95)119)49-134-50-81(120)101-67(34-53-26-29-60(113)30-27-53)92(132)109-32-16-15-24-71(109)78(117)38-55(40-82(121)122)90(130)110-33-17-25-73(110)87(127)102-65(41-59-44-96-51-99-59)77(116)37-54(28-31-79(94)118)89(129)111-47-61(114)42-75(111)88(128)103-66(35-56-43-97-64-20-13-11-18-62(56)64)84(124)105-69(48-112)85(125)104-68(36-57-46-106(4)70-23-14-12-19-63(57)70)91(131)108(6)74(22-10-8-2)93(133)107(72)5/h11-14,18-20,23,26-27,29-30,43-44,46,51-52,54-55,58,61,65-69,71-75,97,112-114H,7-10,15-17,21-22,24-25,28,31-42,45,47-50H2,1-6H3,(H2,94,118)(H2,95,119)(H,96,99)(H,98,123)(H,100,126)(H,101,120)(H,102,127)(H,103,128)(H,104,125)(H,105,124)(H,121,122)/t52-,54+,55-,58-,61+,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: MJHALDREKNUGAB-QDGDEYRYSA-N
• XLogP: 0.46
• TPSA: 590.03 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.19
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,4S,10S,13S,16R,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36,40-trimethyl-31-[(1-methylindol-3-yl)methyl]-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-6,12,18,24,27,30,33,36,39,48,51-undecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid (CID 159583229) is 2-[(1S,4S,10S,13S,16R,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36,40-trimethyl-31-[(1-methylindol-3-yl)methyl]-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-6,12,18,24,27,30,33,36,39,48,51-undecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid.

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

The canonical SMILES for 2-[(1S,4S,10S,13S,16R,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36,40-trimethyl-31-[(1-methylindol-3-yl)methyl]-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-6,12,18,24,27,30,33,36,39,48,51-undecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)C[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)C[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)C[C@@H](CCC(N)=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](Cc2cn(C)c3ccccc23)C(=O)N1C.

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

The InChIKey is MJHALDREKNUGAB-QDGDEYRYSA-N. The full InChI is InChI=1S/C93H124N18O22S/c1-7-9-21-72-86(126)100-52(3)76(115)39-58(83(123)98-45-80(95)119)49-134-50-81(120)101-67(34-53-26-29-60(113)30-27-53)92(132)109-32-16-15-24-71(109)78(117)38-55(40-82(121)122)90(130)110-33-17-25-73(110)87(127)102-65(41-59-44-96-51-99-59)77(116)37-54(28-31-79(94)118)89(129)111-47-61(114)42-75(111)88(128)103-66(35-56-43-97-64-20-13-11-18-62(56)64)84(124)105-69(48-112)85(125)104-68(36-57-46-106(4)70-23-14-12-19-63(57)70)91(131)108(6)74(22-10-8-2)93(133)107(72)5/h11-14,18-20,23,26-27,29-30,43-44,46,51-52,54-55,58,61,65-69,71-75,97,112-114H,7-10,15-17,21-22,24-25,28,31-42,45,47-50H2,1-6H3,(H2,94,118)(H2,95,119)(H,96,99)(H,98,123)(H,100,126)(H,101,120)(H,102,127)(H,103,128)(H,104,125)(H,105,124)(H,121,122)/t52-,54+,55-,58-,61+,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-/m0/s1.

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

2-[(1S,4S,10S,13S,16R,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36,40-trimethyl-31-[(1-methylindol-3-yl)methyl]-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-6,12,18,24,27,30,33,36,39,48,51-undecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid has a molecular weight of 1878.19 g/mol, XLogP of 0.46, 23 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,10S,13S,16R,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-amino-3-oxopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36,40-trimethyl-31-[(1-methylindol-3-yl)methyl]-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-6,12,18,24,27,30,33,36,39,48,51-undecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]acetic acid is sourced from PubChem (CID 159583229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).