2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid
C94H118N16O21S — CID 123800238
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid
SMILESCCCCC1C(=O)N(C)CC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC2Cc3ccc(O)cc3N(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc3ccc(OC)c(OC)c3)C(=O)N(C)C(Cc3ccccc3)C(=O)N1C)C2=O
InChIInChI=1S/C94H118N16O21S/c1-12-13-28-72-92(127)106(6)49-79(114)99-68(46-82(117)118)88(123)105-83(54(4)5)94(129)108(8)74(40-55-22-16-14-17-23-55)89(124)103-70-43-59-32-35-62(112)45-73(59)110(91(70)126)50-80(115)98-67(44-60-47-96-64-27-21-20-26-63(60)64)87(122)102-66(38-57-29-33-61(111)34-30-57)86(121)101-65(37-53(2)3)85(120)104-71(84(119)97-48-78(95)113)51-132-52-81(116)100-69(39-58-31-36-76(130-10)77(42-58)131-11)90(125)109(9)75(93(128)107(72)7)41-56-24-18-15-19-25-56/h14-27,29-36,42,45,47,53-54,65-72,74-75,83,96,111-112H,12-13,28,37-41,43-44,46,48-52H2,1-11H3,(H2,95,113)(H,97,119)(H,98,115)(H,99,114)(H,100,116)(H,101,121)(H,102,122)(H,103,124)(H,104,120)(H,105,123)(H,117,118)
InChIKeyCXJFTQMTTQASSO-UHFFFAOYSA-N
MW1840.14 g/mol
LogP2.23
Rot. Bonds23
About 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid
2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid (PubChem CID 123800238) has the molecular formula C94H118N16O21S and a molecular weight of 1840.14 g/mol. Its IUPAC name is 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid |
|---|---|
| PubChem CID | 123800238 |
| Molecular Formula | C94H118N16O21S |
| Molecular Weight | 1840.14 g/mol |
| Exact Mass | 1838.84 |
| IUPAC Name | 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid |
| SMILES | CCCCC1C(=O)N(C)CC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC2Cc3ccc(O)cc3N(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc3ccc(OC)c(OC)c3)C(=O)N(C)C(Cc3ccccc3)C(=O)N1C)C2=O |
| InChI | InChI=1S/C94H118N16O21S/c1-12-13-28-72-92(127)106(6)49-79(114)99-68(46-82(117)118)88(123)105-83(54(4)5)94(129)108(8)74(40-55-22-16-14-17-23-55)89(124)103-70-43-59-32-35-62(112)45-73(59)110(91(70)126)50-80(115)98-67(44-60-47-96-64-27-21-20-26-63(60)64)87(122)102-66(38-57-29-33-61(111)34-30-57)86(121)101-65(37-53(2)3)85(120)104-71(84(119)97-48-78(95)113)51-132-52-81(116)100-69(39-58-31-36-76(130-10)77(42-58)131-11)90(125)109(9)75(93(128)107(72)7)41-56-24-18-15-19-25-56/h14-27,29-36,42,45,47,53-54,65-72,74-75,83,96,111-112H,12-13,28,37-41,43-44,46,48-52H2,1-11H3,(H2,95,113)(H,97,119)(H,98,115)(H,99,114)(H,100,116)(H,101,121)(H,102,122)(H,103,124)(H,104,120)(H,105,123)(H,117,118) |
| InChIKey | CXJFTQMTTQASSO-UHFFFAOYSA-N |
| XLogP | 2.23 |
| TPSA | 518.55 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1840.14 |
| LogP ≤ 5 | 2.23 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?
The IUPAC name of 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid (CID 123800238) is 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid.
What is the SMILES notation for 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?
The canonical SMILES for 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid is CCCCC1C(=O)N(C)CC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC2Cc3ccc(O)cc3N(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc3ccc(OC)c(OC)c3)C(=O)N(C)C(Cc3ccccc3)C(=O)N1C)C2=O.
What is the InChIKey of 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?
The InChIKey is CXJFTQMTTQASSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H118N16O21S/c1-12-13-28-72-92(127)106(6)49-79(114)99-68(46-82(117)118)88(123)105-83(54(4)5)94(129)108(8)74(40-55-22-16-14-17-23-55)89(124)103-70-43-59-32-35-62(112)45-73(59)110(91(70)126)50-80(115)98-67(44-60-47-96-64-27-21-20-26-63(60)64)87(122)102-66(38-57-29-33-61(111)34-30-57)86(121)101-65(37-53(2)3)85(120)104-71(84(119)97-48-78(95)113)51-132-52-81(116)100-69(39-58-31-36-76(130-10)77(42-58)131-11)90(125)109(9)75(93(128)107(72)7)41-56-24-18-15-19-25-56/h14-27,29-36,42,45,47,53-54,65-72,74-75,83,96,111-112H,12-13,28,37-41,43-44,46,48-52H2,1-11H3,(H2,95,113)(H,97,119)(H,98,115)(H,99,114)(H,100,116)(H,101,121)(H,102,122)(H,103,124)(H,104,120)(H,105,123)(H,117,118).
What are the key properties of 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid?
2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid has a molecular weight of 1840.14 g/mol, XLogP of 2.23, 23 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-22-[(3,4-dimethoxyphenyl)methyl]-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid is sourced from PubChem (CID 123800238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123800238 — identifiers, structure, computed properties (public domain)
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