3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C56H61F3N5O10P — CID 58058073

IUPAC3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(=O)N(CCOc1ccccc1)c1ccc2c(c1)Oc1cc(N(CCOc3ccccc3)C(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
InChIInChI=1S/C56H61F3N5O10P/c1-38(2)64(39(3)4)75(72-32-16-27-60)71-31-15-7-6-14-28-61-52(66)41-21-24-46-49(35-41)55(74-53(46)67)47-25-22-42(62(40(5)65)29-33-69-44-17-10-8-11-18-44)36-50(47)73-51-37-43(23-26-48(51)55)63(54(68)56(57,58)59)30-34-70-45-19-12-9-13-20-45/h8-13,17-26,35-39H,6-7,14-16,28-34H2,1-5H3,(H,61,66)
InChIKeyVLUFLVGCEUOWFQ-UHFFFAOYSA-N
MW1052.10 g/mol
LogP11.24
Rot. Bonds25

About 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 58058073) has the molecular formula C56H61F3N5O10P and a molecular weight of 1052.10 g/mol. Its IUPAC name is 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID58058073
Molecular FormulaC56H61F3N5O10P
Molecular Weight1052.10 g/mol
Exact Mass1051.41
IUPAC Name3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(=O)N(CCOc1ccccc1)c1ccc2c(c1)Oc1cc(N(CCOc3ccccc3)C(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
InChIInChI=1S/C56H61F3N5O10P/c1-38(2)64(39(3)4)75(72-32-16-27-60)71-31-15-7-6-14-28-61-52(66)41-21-24-46-49(35-41)55(74-53(46)67)47-25-22-42(62(40(5)65)29-33-69-44-17-10-8-11-18-44)36-50(47)73-51-37-43(23-26-48(51)55)63(54(68)56(57,58)59)30-34-70-45-19-12-9-13-20-45/h8-13,17-26,35-39H,6-7,14-16,28-34H2,1-5H3,(H,61,66)
InChIKeyVLUFLVGCEUOWFQ-UHFFFAOYSA-N
XLogP11.24
TPSA169.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.10
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 58058073) is 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CC(=O)N(CCOc1ccccc1)c1ccc2c(c1)Oc1cc(N(CCOc3ccccc3)C(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21.
What is the InChIKey of 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is VLUFLVGCEUOWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61F3N5O10P/c1-38(2)64(39(3)4)75(72-32-16-27-60)71-31-15-7-6-14-28-61-52(66)41-21-24-46-49(35-41)55(74-53(46)67)47-25-22-42(62(40(5)65)29-33-69-44-17-10-8-11-18-44)36-50(47)73-51-37-43(23-26-48(51)55)63(54(68)56(57,58)59)30-34-70-45-19-12-9-13-20-45/h8-13,17-26,35-39H,6-7,14-16,28-34H2,1-5H3,(H,61,66).
What are the key properties of 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 1052.10 g/mol, XLogP of 11.24, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[acetyl(2-phenoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[2-phenoxyethyl-(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 58058073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).