3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane

C41H49F3N4O9 — CID 159147590

IUPAC3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane
SMILES[2H]OCC(CCCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(C)=O)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21)OCCC.[3H]C
InChIInChI=1S/C40H45F3N4O9.CH4/c1-3-19-54-28(23-48)9-6-8-17-44-35(50)10-5-4-7-18-45-36(51)25-11-14-29-32(20-25)39(56-37(29)52)30-15-12-26(46-24(2)49)21-33(30)55-34-22-27(13-16-31(34)39)47-38(53)40(41,42)43;/h11-16,20-22,28,48H,3-10,17-19,23H2,1-2H3,(H,44,50)(H,45,51)(H,46,49)(H,47,53);1H4/i48D;1T
InChIKeyKIWNNJIMOFLTAZ-FEAJWEGDSA-N
MW801.87 g/mol
LogP6.71
Rot. Bonds19

About 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane

3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane (PubChem CID 159147590) has the molecular formula C41H49F3N4O9 and a molecular weight of 801.87 g/mol. Its IUPAC name is 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane.

Molecular Properties

Compound Name3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane
PubChem CID159147590
Molecular FormulaC41H49F3N4O9
Molecular Weight801.87 g/mol
Exact Mass801.36
IUPAC Name3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane
SMILES[2H]OCC(CCCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(C)=O)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21)OCCC.[3H]C
InChIInChI=1S/C40H45F3N4O9.CH4/c1-3-19-54-28(23-48)9-6-8-17-44-35(50)10-5-4-7-18-45-36(51)25-11-14-29-32(20-25)39(56-37(29)52)30-15-12-26(46-24(2)49)21-33(30)55-34-22-27(13-16-31(34)39)47-38(53)40(41,42)43;/h11-16,20-22,28,48H,3-10,17-19,23H2,1-2H3,(H,44,50)(H,45,51)(H,46,49)(H,47,53);1H4/i48D;1T
InChIKeyKIWNNJIMOFLTAZ-FEAJWEGDSA-N
XLogP6.71
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.87
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane?
The IUPAC name of 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane (CID 159147590) is 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane.
What is the SMILES notation for 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane?
The canonical SMILES for 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane is [2H]OCC(CCCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(NC(C)=O)cc2Oc2cc(NC(=O)C(F)(F)F)ccc21)OCCC.[3H]C.
What is the InChIKey of 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane?
The InChIKey is KIWNNJIMOFLTAZ-FEAJWEGDSA-N. The full InChI is InChI=1S/C40H45F3N4O9.CH4/c1-3-19-54-28(23-48)9-6-8-17-44-35(50)10-5-4-7-18-45-36(51)25-11-14-29-32(20-25)39(56-37(29)52)30-15-12-26(46-24(2)49)21-33(30)55-34-22-27(13-16-31(34)39)47-38(53)40(41,42)43;/h11-16,20-22,28,48H,3-10,17-19,23H2,1-2H3,(H,44,50)(H,45,51)(H,46,49)(H,47,53);1H4/i48D;1T.
What are the key properties of 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane?
3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane has a molecular weight of 801.87 g/mol, XLogP of 6.71, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-acetamido-N-[6-[(6-deuteriooxy-5-propoxyhexyl)amino]-6-oxohexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide;tritiomethane is sourced from PubChem (CID 159147590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).