ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate

C50H58F6N8O4 — CID 89068534

IUPACethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCCOC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@H](NCCC/N=C(\N)NCCCN[C@@H](/C(C(=O)OCC)=C(/C)Nc1cccc(C(F)(F)F)c1)c1ccc(C2=CC2)cc1)c1ccc(N)cc1
InChIInChI=1S/C50H58F6N8O4/c1-5-67-46(65)42(31(3)63-40-13-7-11-37(29-40)49(51,52)53)44(35-19-17-34(18-20-35)33-15-16-33)59-25-9-27-61-48(58)62-28-10-26-60-45(36-21-23-39(57)24-22-36)43(47(66)68-6-2)32(4)64-41-14-8-12-38(30-41)50(54,55)56/h7-8,11-15,17-24,29-30,44-45,59-60,63-64H,5-6,9-10,16,25-28,57H2,1-4H3,(H3,58,61,62)/b42-31+,43-32+/t44-,45-/m1/s1
InChIKeySSPUEYSLZOIBBW-GRGKQLRPSA-N
MW949.05 g/mol
LogP9.64
Rot. Bonds23

About ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate

ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 89068534) has the molecular formula C50H58F6N8O4 and a molecular weight of 949.05 g/mol. Its IUPAC name is ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate
PubChem CID89068534
Molecular FormulaC50H58F6N8O4
Molecular Weight949.05 g/mol
Exact Mass948.45
IUPAC Nameethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCCOC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@H](NCCC/N=C(\N)NCCCN[C@@H](/C(C(=O)OCC)=C(/C)Nc1cccc(C(F)(F)F)c1)c1ccc(C2=CC2)cc1)c1ccc(N)cc1
InChIInChI=1S/C50H58F6N8O4/c1-5-67-46(65)42(31(3)63-40-13-7-11-37(29-40)49(51,52)53)44(35-19-17-34(18-20-35)33-15-16-33)59-25-9-27-61-48(58)62-28-10-26-60-45(36-21-23-39(57)24-22-36)43(47(66)68-6-2)32(4)64-41-14-8-12-38(30-41)50(54,55)56/h7-8,11-15,17-24,29-30,44-45,59-60,63-64H,5-6,9-10,16,25-28,57H2,1-4H3,(H3,58,61,62)/b42-31+,43-32+/t44-,45-/m1/s1
InChIKeySSPUEYSLZOIBBW-GRGKQLRPSA-N
XLogP9.64
TPSA177.15 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.05
LogP ≤ 59.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 89068551
ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 70272643
ethyl (4R)-4-(4-aminophenyl)-3-[3-[1-[2-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]ethyl]pyrrolidin-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 89068520
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779
2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 69353363
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
ethyl N-[4-[[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate
CID 60542528
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
ethyl (1R,2R,3R)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202571

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate (CID 89068534) is ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate is CCOC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@H](NCCC/N=C(\N)NCCCN[C@@H](/C(C(=O)OCC)=C(/C)Nc1cccc(C(F)(F)F)c1)c1ccc(C2=CC2)cc1)c1ccc(N)cc1.
What is the InChIKey of ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is SSPUEYSLZOIBBW-GRGKQLRPSA-N. The full InChI is InChI=1S/C50H58F6N8O4/c1-5-67-46(65)42(31(3)63-40-13-7-11-37(29-40)49(51,52)53)44(35-19-17-34(18-20-35)33-15-16-33)59-25-9-27-61-48(58)62-28-10-26-60-45(36-21-23-39(57)24-22-36)43(47(66)68-6-2)32(4)64-41-14-8-12-38(30-41)50(54,55)56/h7-8,11-15,17-24,29-30,44-45,59-60,63-64H,5-6,9-10,16,25-28,57H2,1-4H3,(H3,58,61,62)/b42-31+,43-32+/t44-,45-/m1/s1.
What are the key properties of ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate?
ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 949.05 g/mol, XLogP of 9.64, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 89068534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).