(3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
C73H101BrClF3N12O12 — CID 156691316
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[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](C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cccc(Br)c2)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C73H101BrClF3N12O12/c1-17-43(4)60-69(100)85(12)46(7)64(95)90-35-32-54(90)68(99)87(14)56(38-48-26-24-42(3)25-27-48)67(98)83(10)41-58(91)79-53(31-29-47-28-30-51(52(75)37-47)73(76,77)78)65(96)86(13)55(39-49-22-21-23-50(74)36-49)63(94)81-72(33-19-20-34-72)71(102)89(16)61(44(5)18-2)70(101)88(15)57(66(97)82(8)9)40-59(92)84(11)45(6)62(93)80-60/h21-28,30,36-37,43-46,53-57,60-61H,17-20,29,31-35,38-41H2,1-16H3,(H,79,91)(H,80,93)(H,81,94)/t43-,44-,45-,46+,53-,54-,55-,56-,57-,60-,61-/m0/s1
InChIKeyWALPESSHSFJCKP-IDRCQMHHSA-N
MW1511.03 g/mol
LogP5.89
Rot. Bonds12
About (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
(3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (PubChem CID 156691316) has the molecular formula C73H101BrClF3N12O12 and a molecular weight of 1511.03 g/mol. Its IUPAC name is (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[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 | (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide |
|---|---|
| PubChem CID | 156691316 |
| Molecular Formula | C73H101BrClF3N12O12 |
| Molecular Weight | 1511.03 g/mol |
| Exact Mass | 1508.65 |
| IUPAC Name | (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[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](C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cccc(Br)c2)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@@H](C)N(C)C1=O |
| InChI | InChI=1S/C73H101BrClF3N12O12/c1-17-43(4)60-69(100)85(12)46(7)64(95)90-35-32-54(90)68(99)87(14)56(38-48-26-24-42(3)25-27-48)67(98)83(10)41-58(91)79-53(31-29-47-28-30-51(52(75)37-47)73(76,77)78)65(96)86(13)55(39-49-22-21-23-50(74)36-49)63(94)81-72(33-19-20-34-72)71(102)89(16)61(44(5)18-2)70(101)88(15)57(66(97)82(8)9)40-59(92)84(11)45(6)62(93)80-60/h21-28,30,36-37,43-46,53-57,60-61H,17-20,29,31-35,38-41H2,1-16H3,(H,79,91)(H,80,93)(H,81,94)/t43-,44-,45-,46+,53-,54-,55-,56-,57-,60-,61-/m0/s1 |
| InChIKey | WALPESSHSFJCKP-IDRCQMHHSA-N |
| XLogP | 5.89 |
| TPSA | 270.09 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1511.03 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[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 (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (CID 156691316) is (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[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 (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[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 (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[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](C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cccc(Br)c2)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
The InChIKey is WALPESSHSFJCKP-IDRCQMHHSA-N. The full InChI is InChI=1S/C73H101BrClF3N12O12/c1-17-43(4)60-69(100)85(12)46(7)64(95)90-35-32-54(90)68(99)87(14)56(38-48-26-24-42(3)25-27-48)67(98)83(10)41-58(91)79-53(31-29-47-28-30-51(52(75)37-47)73(76,77)78)65(96)86(13)55(39-49-22-21-23-50(74)36-49)63(94)81-72(33-19-20-34-72)71(102)89(16)61(44(5)18-2)70(101)88(15)57(66(97)82(8)9)40-59(92)84(11)45(6)62(93)80-60/h21-28,30,36-37,43-46,53-57,60-61H,17-20,29,31-35,38-41H2,1-16H3,(H,79,91)(H,80,93)(H,81,94)/t43-,44-,45-,46+,53-,54-,55-,56-,57-,60-,61-/m0/s1.
What are the key properties of (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
(3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[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 1511.03 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromophenyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[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 156691316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691316 — identifiers, structure, computed properties (public domain)
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