(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate

C31H29BF2N4O6S — CID 10145996

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate
SMILESO=C(COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39)
InChIKeyNCYPKNAEMUYMBG-UHFFFAOYSA-N
MW634.47 g/mol
LogP4.53
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate (PubChem CID 10145996) has the molecular formula C31H29BF2N4O6S and a molecular weight of 634.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate
PubChem CID10145996
Molecular FormulaC31H29BF2N4O6S
Molecular Weight634.47 g/mol
Exact Mass634.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate
SMILESO=C(COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39)
InChIKeyNCYPKNAEMUYMBG-UHFFFAOYSA-N
XLogP4.53
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate (CID 10145996) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate is O=C(COc1ccc(C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate?
The InChIKey is NCYPKNAEMUYMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate has a molecular weight of 634.47 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]hexanoate is sourced from PubChem (CID 10145996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).