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

C40H45F3N5O8P — CID 58058065

IUPAC3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
InChIInChI=1S/C40H45F3N5O8P/c1-24(2)48(25(3)4)57(54-20-10-17-44)53-19-9-7-6-8-18-45-36(50)27-11-14-30-33(21-27)39(56-37(30)51)31-15-12-28(46-26(5)49)22-34(31)55-35-23-29(13-16-32(35)39)47-38(52)40(41,42)43/h11-16,21-25H,6-10,18-20H2,1-5H3,(H,45,50)(H,46,49)(H,47,52)
InChIKeyFEIRIOSMAJLXHK-UHFFFAOYSA-N
MW811.79 g/mol
LogP8.30
Rot. Bonds17

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

3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 58058065) has the molecular formula C40H45F3N5O8P and a molecular weight of 811.79 g/mol. Its IUPAC name is 3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID58058065
Molecular FormulaC40H45F3N5O8P
Molecular Weight811.79 g/mol
Exact Mass811.30
IUPAC Name3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
InChIInChI=1S/C40H45F3N5O8P/c1-24(2)48(25(3)4)57(54-20-10-17-44)53-19-9-7-6-8-18-45-36(50)27-11-14-30-33(21-27)39(56-37(30)51)31-15-12-28(46-26(5)49)22-34(31)55-35-23-29(13-16-32(35)39)47-38(52)40(41,42)43/h11-16,21-25H,6-10,18-20H2,1-5H3,(H,45,50)(H,46,49)(H,47,52)
InChIKeyFEIRIOSMAJLXHK-UHFFFAOYSA-N
XLogP8.30
TPSA168.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.79
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(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'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 58058065) is 3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CC(=O)Nc1ccc2c(c1)Oc1cc(NC(=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'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is FEIRIOSMAJLXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N5O8P/c1-24(2)48(25(3)4)57(54-20-10-17-44)53-19-9-7-6-8-18-45-36(50)27-11-14-30-33(21-27)39(56-37(30)51)31-15-12-28(46-26(5)49)22-34(31)55-35-23-29(13-16-32(35)39)47-38(52)40(41,42)43/h11-16,21-25H,6-10,18-20H2,1-5H3,(H,45,50)(H,46,49)(H,47,52).
What are the key properties of 3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 811.79 g/mol, XLogP of 8.30, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-acetamido-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-1-oxo-6'-[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 58058065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).