3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide

C40H42BN3O12 — CID 153386916

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
SMILESCC1(C)OB(c2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccc(NC(=O)CCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)cc32)OC1(C)C
InChIInChI=1S/C40H42BN3O12/c1-38(2)39(3,4)56-41(55-38)24-5-9-28-31(21-24)53-32-23-26(45)7-10-29(32)40(28)30-22-25(6-8-27(30)37(50)54-40)43-34(47)14-17-51-19-20-52-18-15-42-33(46)13-16-44-35(48)11-12-36(44)49/h5-12,21-23,45H,13-20H2,1-4H3,(H,42,46)(H,43,47)
InChIKeyKFHGEXQDUZWQIJ-UHFFFAOYSA-N
MW767.60 g/mol
LogP3.05
Rot. Bonds14

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide (PubChem CID 153386916) has the molecular formula C40H42BN3O12 and a molecular weight of 767.60 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
PubChem CID153386916
Molecular FormulaC40H42BN3O12
Molecular Weight767.60 g/mol
Exact Mass767.29
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
SMILESCC1(C)OB(c2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccc(NC(=O)CCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)cc32)OC1(C)C
InChIInChI=1S/C40H42BN3O12/c1-38(2)39(3,4)56-41(55-38)24-5-9-28-31(21-24)53-32-23-26(45)7-10-29(32)40(28)30-22-25(6-8-27(30)37(50)54-40)43-34(47)14-17-51-19-20-52-18-15-42-33(46)13-16-44-35(48)11-12-36(44)49/h5-12,21-23,45H,13-20H2,1-4H3,(H,42,46)(H,43,47)
InChIKeyKFHGEXQDUZWQIJ-UHFFFAOYSA-N
XLogP3.05
TPSA188.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.60
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide (CID 153386916) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide is CC1(C)OB(c2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccc(NC(=O)CCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)cc32)OC1(C)C.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide?
The InChIKey is KFHGEXQDUZWQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42BN3O12/c1-38(2)39(3,4)56-41(55-38)24-5-9-28-31(21-24)53-32-23-26(45)7-10-29(32)40(28)30-22-25(6-8-27(30)37(50)54-40)43-34(47)14-17-51-19-20-52-18-15-42-33(46)13-16-44-35(48)11-12-36(44)49/h5-12,21-23,45H,13-20H2,1-4H3,(H,42,46)(H,43,47).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide has a molecular weight of 767.60 g/mol, XLogP of 3.05, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 153386916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).