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

C46H57F3N5O10P — CID 58058068

IUPAC3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCOCCN(C(C)=O)c1ccc2c(c1)Oc1cc(N(CCOC)C(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
InChIInChI=1S/C46H57F3N5O10P/c1-30(2)54(31(3)4)65(62-24-12-19-50)61-23-11-9-8-10-20-51-42(56)33-13-16-36-39(27-33)45(64-43(36)57)37-17-14-34(52(32(5)55)21-25-59-6)28-40(37)63-41-29-35(15-18-38(41)45)53(22-26-60-7)44(58)46(47,48)49/h13-18,27-31H,8-12,20-26H2,1-7H3,(H,51,56)
InChIKeySOQVNJYRYHURGP-UHFFFAOYSA-N
MW927.95 g/mol
LogP8.38
Rot. Bonds23

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

3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 58058068) has the molecular formula C46H57F3N5O10P and a molecular weight of 927.95 g/mol. Its IUPAC name is 3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID58058068
Molecular FormulaC46H57F3N5O10P
Molecular Weight927.95 g/mol
Exact Mass927.38
IUPAC Name3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCOCCN(C(C)=O)c1ccc2c(c1)Oc1cc(N(CCOC)C(=O)C(F)(F)F)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
InChIInChI=1S/C46H57F3N5O10P/c1-30(2)54(31(3)4)65(62-24-12-19-50)61-23-11-9-8-10-20-51-42(56)33-13-16-36-39(27-33)45(64-43(36)57)37-17-14-34(52(32(5)55)21-25-59-6)28-40(37)63-41-29-35(15-18-38(41)45)53(22-26-60-7)44(58)46(47,48)49/h13-18,27-31H,8-12,20-26H2,1-7H3,(H,51,56)
InChIKeySOQVNJYRYHURGP-UHFFFAOYSA-N
XLogP8.38
TPSA169.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.95
LogP ≤ 58.38
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-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[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-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 58058068) is 3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is COCCN(C(C)=O)c1ccc2c(c1)Oc1cc(N(CCOC)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-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is SOQVNJYRYHURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F3N5O10P/c1-30(2)54(31(3)4)65(62-24-12-19-50)61-23-11-9-8-10-20-51-42(56)33-13-16-36-39(27-33)45(64-43(36)57)37-17-14-34(52(32(5)55)21-25-59-6)28-40(37)63-41-29-35(15-18-38(41)45)53(22-26-60-7)44(58)46(47,48)49/h13-18,27-31H,8-12,20-26H2,1-7H3,(H,51,56).
What are the key properties of 3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 927.95 g/mol, XLogP of 8.38, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[acetyl(2-methoxyethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 58058068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).