(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate

C33H32BF2N5O6 — CID 25164046

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate
SMILESO=C(COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)/b10-7+
InChIKeyCDXXFTJLAKSQSR-JXMROGBWSA-N
MW643.46 g/mol
LogP4.30
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate (PubChem CID 25164046) has the molecular formula C33H32BF2N5O6 and a molecular weight of 643.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate
PubChem CID25164046
Molecular FormulaC33H32BF2N5O6
Molecular Weight643.46 g/mol
Exact Mass643.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate
SMILESO=C(COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)/b10-7+
InChIKeyCDXXFTJLAKSQSR-JXMROGBWSA-N
XLogP4.30
TPSA125.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate (CID 25164046) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate is O=C(COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate?
The InChIKey is CDXXFTJLAKSQSR-JXMROGBWSA-N. The full InChI is InChI=1S/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)/b10-7+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate has a molecular weight of 643.46 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate is sourced from PubChem (CID 25164046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).