methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate

C46H64F3N5O6 — CID 135171705

IUPACmethyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)CCOC(=O)CC(C)c2ccc(N(CC(C)C)C3CCOCC3)c(Nc3ccc(C(F)(F)F)nc3)c2)C2CCOCC2)c(N)c1
InChIInChI=1S/C46H64F3N5O6/c1-30(2)28-53(37-14-18-58-19-15-37)42-11-8-35(26-40(42)52-36-9-12-43(51-27-36)46(47,48)49)33(5)24-45(56)60-22-13-31(3)29-54(38-16-20-59-21-17-38)41-10-7-34(25-39(41)50)32(4)23-44(55)57-6/h7-12,25-27,30-33,37-38,52H,13-24,28-29,50H2,1-6H3
InChIKeyUUVORNCGKWJQMI-UHFFFAOYSA-N
MW840.04 g/mol
LogP9.48
Rot. Bonds19

About methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate

methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate (PubChem CID 135171705) has the molecular formula C46H64F3N5O6 and a molecular weight of 840.04 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate
PubChem CID135171705
Molecular FormulaC46H64F3N5O6
Molecular Weight840.04 g/mol
Exact Mass839.48
IUPAC Namemethyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)CCOC(=O)CC(C)c2ccc(N(CC(C)C)C3CCOCC3)c(Nc3ccc(C(F)(F)F)nc3)c2)C2CCOCC2)c(N)c1
InChIInChI=1S/C46H64F3N5O6/c1-30(2)28-53(37-14-18-58-19-15-37)42-11-8-35(26-40(42)52-36-9-12-43(51-27-36)46(47,48)49)33(5)24-45(56)60-22-13-31(3)29-54(38-16-20-59-21-17-38)41-10-7-34(25-39(41)50)32(4)23-44(55)57-6/h7-12,25-27,30-33,37-38,52H,13-24,28-29,50H2,1-6H3
InChIKeyUUVORNCGKWJQMI-UHFFFAOYSA-N
XLogP9.48
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.04
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate?
The IUPAC name of methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate (CID 135171705) is methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate?
The canonical SMILES for methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate is COC(=O)CC(C)c1ccc(N(CC(C)CCOC(=O)CC(C)c2ccc(N(CC(C)C)C3CCOCC3)c(Nc3ccc(C(F)(F)F)nc3)c2)C2CCOCC2)c(N)c1.
What is the InChIKey of methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate?
The InChIKey is UUVORNCGKWJQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64F3N5O6/c1-30(2)28-53(37-14-18-58-19-15-37)42-11-8-35(26-40(42)52-36-9-12-43(51-27-36)46(47,48)49)33(5)24-45(56)60-22-13-31(3)29-54(38-16-20-59-21-17-38)41-10-7-34(25-39(41)50)32(4)23-44(55)57-6/h7-12,25-27,30-33,37-38,52H,13-24,28-29,50H2,1-6H3.
What are the key properties of methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate?
methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate has a molecular weight of 840.04 g/mol, XLogP of 9.48, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[[2-methyl-4-[3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]phenyl]butanoyloxy]butyl]-(oxan-4-yl)amino]phenyl]butanoate is sourced from PubChem (CID 135171705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).