(2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide
C70H108F8N12O12 — CID 177258812
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CCN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C70H108F8N12O12/c1-12-40(3)57-65(100)84(7)39-55(93)86(9)50-22-15-14-18-32-89(64(50)99)52(36-41-23-26-44(27-24-41)69(73,74)75)63(98)83(6)38-53(91)79-47(28-25-42-34-45(71)56(46(72)35-42)70(76,77)78)61(96)90-33-29-49(90)60(95)81-68(30-19-31-68)67(102)88(11)58(43-20-16-17-21-43)66(101)87(10)51(62(97)82(4)5)37-54(92)85(8)48(13-2)59(94)80-57/h40-52,56-58H,12-39H2,1-11H3,(H,79,91)(H,80,94)(H,81,95)/t40-,41?,42?,44?,45?,46?,47-,48-,49-,50-,51-,52-,56?,57-,58-/m0/s1
InChIKeyNCRQMYTYICFUPW-SYUMPSNYSA-N
MW1461.69 g/mol
LogP5.53
Rot. Bonds10
About (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide
(2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide (PubChem CID 177258812) has the molecular formula C70H108F8N12O12 and a molecular weight of 1461.69 g/mol. Its IUPAC name is (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide.
Molecular Properties
| Compound Name | (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide |
|---|---|
| PubChem CID | 177258812 |
| Molecular Formula | C70H108F8N12O12 |
| Molecular Weight | 1461.69 g/mol |
| Exact Mass | 1460.81 |
| IUPAC Name | (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CCN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C70H108F8N12O12/c1-12-40(3)57-65(100)84(7)39-55(93)86(9)50-22-15-14-18-32-89(64(50)99)52(36-41-23-26-44(27-24-41)69(73,74)75)63(98)83(6)38-53(91)79-47(28-25-42-34-45(71)56(46(72)35-42)70(76,77)78)61(96)90-33-29-49(90)60(95)81-68(30-19-31-68)67(102)88(11)58(43-20-16-17-21-43)66(101)87(10)51(62(97)82(4)5)37-54(92)85(8)48(13-2)59(94)80-57/h40-52,56-58H,12-39H2,1-11H3,(H,79,91)(H,80,94)(H,81,95)/t40-,41?,42?,44?,45?,46?,47-,48-,49-,50-,51-,52-,56?,57-,58-/m0/s1 |
| InChIKey | NCRQMYTYICFUPW-SYUMPSNYSA-N |
| XLogP | 5.53 |
| TPSA | 270.09 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1461.69 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide?
The IUPAC name of (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide (CID 177258812) is (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide.
What is the SMILES notation for (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide?
The canonical SMILES for (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CCN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.
What is the InChIKey of (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide?
The InChIKey is NCRQMYTYICFUPW-SYUMPSNYSA-N. The full InChI is InChI=1S/C70H108F8N12O12/c1-12-40(3)57-65(100)84(7)39-55(93)86(9)50-22-15-14-18-32-89(64(50)99)52(36-41-23-26-44(27-24-41)69(73,74)75)63(98)83(6)38-53(91)79-47(28-25-42-34-45(71)56(46(72)35-42)70(76,77)78)61(96)90-33-29-49(90)60(95)81-68(30-19-31-68)67(102)88(11)58(43-20-16-17-21-43)66(101)87(10)51(62(97)82(4)5)37-54(92)85(8)48(13-2)59(94)80-57/h40-52,56-58H,12-39H2,1-11H3,(H,79,91)(H,80,94)(H,81,95)/t40-,41?,42?,44?,45?,46?,47-,48-,49-,50-,51-,52-,56?,57-,58-/m0/s1.
What are the key properties of (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide?
(2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide has a molecular weight of 1461.69 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,13S,19S,22S,26S,29S,35S)-29-[(2S)-butan-2-yl]-19-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-26-ethyl-N,N,4,18,21,25,31,34-octamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracontane-16,1'-cyclobutane]-22-carboxamide is sourced from PubChem (CID 177258812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177258812 — identifiers, structure, computed properties (public domain)
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