3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid

C49H60F3N5O9S — CID 50914709

IUPAC3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)c4ccc6sccc6c4)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C47H59N5O7S.C2HF3O2/c53-40-11-9-36(45-44(40)49-42(54)32-58-45)13-19-48-20-23-52(39-7-2-1-3-8-39)43(55)15-26-57-25-14-34-5-4-6-35(29-34)31-50-21-17-47(18-22-50)33-51(24-27-59-47)46(56)38-10-12-41-37(30-38)16-28-60-41;3-2(4,5)1(6)7/h4-6,9-12,16,28-30,39,48,53H,1-3,7-8,13-15,17-27,31-33H2,(H,49,54);(H,6,7)
InChIKeyLQLGYSWZXWHZEC-UHFFFAOYSA-N
MW952.11 g/mol
LogP7.02
Rot. Bonds16

About 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid

3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 50914709) has the molecular formula C49H60F3N5O9S and a molecular weight of 952.11 g/mol. Its IUPAC name is 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID50914709
Molecular FormulaC49H60F3N5O9S
Molecular Weight952.11 g/mol
Exact Mass951.41
IUPAC Name3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)c4ccc6sccc6c4)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C47H59N5O7S.C2HF3O2/c53-40-11-9-36(45-44(40)49-42(54)32-58-45)13-19-48-20-23-52(39-7-2-1-3-8-39)43(55)15-26-57-25-14-34-5-4-6-35(29-34)31-50-21-17-47(18-22-50)33-51(24-27-59-47)46(56)38-10-12-41-37(30-38)16-28-60-41;3-2(4,5)1(6)7/h4-6,9-12,16,28-30,39,48,53H,1-3,7-8,13-15,17-27,31-33H2,(H,49,54);(H,6,7)
InChIKeyLQLGYSWZXWHZEC-UHFFFAOYSA-N
XLogP7.02
TPSA170.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.11
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (CID 50914709) is 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)c4ccc6sccc6c4)CCO5)c3)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LQLGYSWZXWHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N5O7S.C2HF3O2/c53-40-11-9-36(45-44(40)49-42(54)32-58-45)13-19-48-20-23-52(39-7-2-1-3-8-39)43(55)15-26-57-25-14-34-5-4-6-35(29-34)31-50-21-17-47(18-22-50)33-51(24-27-59-47)46(56)38-10-12-41-37(30-38)16-28-60-41;3-2(4,5)1(6)7/h4-6,9-12,16,28-30,39,48,53H,1-3,7-8,13-15,17-27,31-33H2,(H,49,54);(H,6,7).
What are the key properties of 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 952.11 g/mol, XLogP of 7.02, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[4-(1-benzothiophene-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50914709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).