(E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide

C74H115ClF3N13O12 — CID 174074319

About (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide

(E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide (PubChem CID 174074319) has the molecular formula C74H115ClF3N13O12 and a molecular weight of 1471.26 g/mol. Its IUPAC name is (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide
• PubChem CID: 174074319
• Molecular Formula: C74H115ClF3N13O12
• Molecular Weight: 1471.26 g/mol
• Exact Mass: 1469.84
• IUPAC Name: (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)C(C2CCCCC2)N(C)C2(CCCC2)NC(=O)N(C/C=C/C(=O)N(C)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)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H115ClF3N13O12/c1-14-49(4)64-70(101)85(9)46-62(95)83(7)47-63(96)87(11)57(43-50-27-18-15-19-28-50)68(99)84(8)45-59(92)79-55(35-33-51-32-34-53(54(75)42-51)74(76,77)78)67(98)91(40-26-31-60(93)82(5)6)72(103)81-73(36-22-23-37-73)89(13)65(52-29-20-16-21-30-52)71(102)88(12)58(69(100)90-38-24-17-25-39-90)44-61(94)86(10)56(41-48(2)3)66(97)80-64/h26,31-32,34,42,48-50,52,55-58,64-65H,14-25,27-30,33,35-41,43-47H2,1-13H3,(H,79,92)(H,80,97)(H,81,103)/b31-26+/t49-,55+,56-,57-,58-,64-,65?/m0/s1
• InChIKey: JEKCMFIVNBSTJB-RMYNAKLZSA-N
• XLogP: 6.93
• TPSA: 273.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.26
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide?

The IUPAC name of (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide (CID 174074319) is (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide.

What is the SMILES notation for (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide?

The canonical SMILES for (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)C(C2CCCCC2)N(C)C2(CCCC2)NC(=O)N(C/C=C/C(=O)N(C)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)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide?

The InChIKey is JEKCMFIVNBSTJB-RMYNAKLZSA-N. The full InChI is InChI=1S/C74H115ClF3N13O12/c1-14-49(4)64-70(101)85(9)46-62(95)83(7)47-63(96)87(11)57(43-50-27-18-15-19-28-50)68(99)84(8)45-59(92)79-55(35-33-51-32-34-53(54(75)42-51)74(76,77)78)67(98)91(40-26-31-60(93)82(5)6)72(103)81-73(36-22-23-37-73)89(13)65(52-29-20-16-21-30-52)71(102)88(12)58(69(100)90-38-24-17-25-39-90)44-61(94)86(10)56(41-48(2)3)66(97)80-64/h26,31-32,34,42,48-50,52,55-58,64-65H,14-25,27-30,33,35-41,43-47H2,1-13H3,(H,79,92)(H,80,97)(H,81,103)/b31-26+/t49-,55+,56-,57-,58-,64-,65?/m0/s1.

What are the key properties of (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide?

(E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide has a molecular weight of 1471.26 g/mol, XLogP of 6.93, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontan-8-yl]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 174074319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).