(3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide
C69H104ClF3N12O12 — CID 156691259
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-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]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)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/C69H104ClF3N12O12/c1-21-41(8)57-67(96)80(16)44(11)61(90)85-32-31-50(85)65(94)82(18)52(35-46-25-23-40(7)24-26-46)64(93)78(14)37-54(86)74-49(30-28-45-27-29-47(48(70)34-45)69(71,72)73)62(91)79(15)43(10)59(88)75-56(39(5)6)66(95)84(20)58(42(9)22-2)68(97)83(19)53(63(92)77(12)13)36-55(87)81(17)51(33-38(3)4)60(89)76-57/h23-27,29,34,38-39,41-44,49-53,56-58H,21-22,28,30-33,35-37H2,1-20H3,(H,74,86)(H,75,88)(H,76,89)/t41-,42-,43-,44-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1
InChIKeyGHHORIJCUGRIOV-RJMPFARXSA-N
MW1386.11 g/mol
LogP4.64
Rot. Bonds13
About (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide
(3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide (PubChem CID 156691259) has the molecular formula C69H104ClF3N12O12 and a molecular weight of 1386.11 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide.
Molecular Properties
| Compound Name | (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide |
|---|---|
| PubChem CID | 156691259 |
| Molecular Formula | C69H104ClF3N12O12 |
| Molecular Weight | 1386.11 g/mol |
| Exact Mass | 1384.75 |
| IUPAC Name | (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-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]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)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/C69H104ClF3N12O12/c1-21-41(8)57-67(96)80(16)44(11)61(90)85-32-31-50(85)65(94)82(18)52(35-46-25-23-40(7)24-26-46)64(93)78(14)37-54(86)74-49(30-28-45-27-29-47(48(70)34-45)69(71,72)73)62(91)79(15)43(10)59(88)75-56(39(5)6)66(95)84(20)58(42(9)22-2)68(97)83(19)53(63(92)77(12)13)36-55(87)81(17)51(33-38(3)4)60(89)76-57/h23-27,29,34,38-39,41-44,49-53,56-58H,21-22,28,30-33,35-37H2,1-20H3,(H,74,86)(H,75,88)(H,76,89)/t41-,42-,43-,44-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1 |
| InChIKey | GHHORIJCUGRIOV-RJMPFARXSA-N |
| XLogP | 4.64 |
| TPSA | 270.09 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 97 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1386.11 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?
The IUPAC name of (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide (CID 156691259) is (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide.
What is the SMILES notation for (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?
The canonical SMILES for (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-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]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)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 (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?
The InChIKey is GHHORIJCUGRIOV-RJMPFARXSA-N. The full InChI is InChI=1S/C69H104ClF3N12O12/c1-21-41(8)57-67(96)80(16)44(11)61(90)85-32-31-50(85)65(94)82(18)52(35-46-25-23-40(7)24-26-46)64(93)78(14)37-54(86)74-49(30-28-45-27-29-47(48(70)34-45)69(71,72)73)62(91)79(15)43(10)59(88)75-56(39(5)6)66(95)84(20)58(42(9)22-2)68(97)83(19)53(63(92)77(12)13)36-55(87)81(17)51(33-38(3)4)60(89)76-57/h23-27,29,34,38-39,41-44,49-53,56-58H,21-22,28,30-33,35-37H2,1-20H3,(H,74,86)(H,75,88)(H,76,89)/t41-,42-,43-,44-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1.
What are the key properties of (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?
(3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide has a molecular weight of 1386.11 g/mol, XLogP of 4.64, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,22,23,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide is sourced from PubChem (CID 156691259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691259 — identifiers, structure, computed properties (public domain)
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