(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
C75H111ClF3N13O12 — CID 156691418
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C75H111ClF3N13O12/c1-15-46(4)62-71(102)86(9)47(5)66(97)92-37-33-55(92)70(101)89(12)58(40-48-24-17-16-18-25-48)69(100)85(8)44-60(93)81-54(32-30-49-29-31-52(53(76)39-49)75(77,78)79)67(98)88(11)57(41-50-26-23-36-80-43-50)65(96)83-74(34-21-22-35-74)73(104)91(14)63(51-27-19-20-28-51)72(103)90(13)59(68(99)84(6)7)42-61(94)87(10)56(38-45(2)3)64(95)82-62/h23,26,29,31,36,39,43,45-48,51,54-59,62-63H,15-22,24-25,27-28,30,32-35,37-38,40-42,44H2,1-14H3,(H,81,93)(H,82,95)(H,83,96)/t46-,47-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
InChIKeyTYFYCSSILMOBIK-ZADXYHCESA-N
MW1479.24 g/mol
LogP6.11
Rot. Bonds13
About (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (PubChem CID 156691418) has the molecular formula C75H111ClF3N13O12 and a molecular weight of 1479.24 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide.
Molecular Properties
| Compound Name | (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide |
|---|---|
| PubChem CID | 156691418 |
| Molecular Formula | C75H111ClF3N13O12 |
| Molecular Weight | 1479.24 g/mol |
| Exact Mass | 1477.81 |
| IUPAC Name | (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O |
| InChI | InChI=1S/C75H111ClF3N13O12/c1-15-46(4)62-71(102)86(9)47(5)66(97)92-37-33-55(92)70(101)89(12)58(40-48-24-17-16-18-25-48)69(100)85(8)44-60(93)81-54(32-30-49-29-31-52(53(76)39-49)75(77,78)79)67(98)88(11)57(41-50-26-23-36-80-43-50)65(96)83-74(34-21-22-35-74)73(104)91(14)63(51-27-19-20-28-51)72(103)90(13)59(68(99)84(6)7)42-61(94)87(10)56(38-45(2)3)64(95)82-62/h23,26,29,31,36,39,43,45-48,51,54-59,62-63H,15-22,24-25,27-28,30,32-35,37-38,40-42,44H2,1-14H3,(H,81,93)(H,82,95)(H,83,96)/t46-,47-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1 |
| InChIKey | TYFYCSSILMOBIK-ZADXYHCESA-N |
| XLogP | 6.11 |
| TPSA | 282.98 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1479.24 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
The IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (CID 156691418) is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide.
What is the SMILES notation for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
The canonical SMILES for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
The InChIKey is TYFYCSSILMOBIK-ZADXYHCESA-N. The full InChI is InChI=1S/C75H111ClF3N13O12/c1-15-46(4)62-71(102)86(9)47(5)66(97)92-37-33-55(92)70(101)89(12)58(40-48-24-17-16-18-25-48)69(100)85(8)44-60(93)81-54(32-30-49-29-31-52(53(76)39-49)75(77,78)79)67(98)88(11)57(41-50-26-23-36-80-43-50)65(96)83-74(34-21-22-35-74)73(104)91(14)63(51-27-19-20-28-51)72(103)90(13)59(68(99)84(6)7)42-61(94)87(10)56(38-45(2)3)64(95)82-62/h23,26,29,31,36,39,43,45-48,51,54-59,62-63H,15-22,24-25,27-28,30,32-35,37-38,40-42,44H2,1-14H3,(H,81,93)(H,82,95)(H,83,96)/t46-,47-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1.
What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide has a molecular weight of 1479.24 g/mol, XLogP of 6.11, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(pyridin-3-ylmethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide is sourced from PubChem (CID 156691418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691418 — identifiers, structure, computed properties (public domain)
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