3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide

C28H31F2N5O4 — CID 142307555

IUPAC3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide
SMILESNCCCCC(NC(=O)c1cccc(N)c1)C(=O)COc1c(F)cc(CNC(=O)c2ccc(N)cc2)cc1F
InChIInChI=1S/C28H31F2N5O4/c29-22-12-17(15-34-27(37)18-7-9-20(32)10-8-18)13-23(30)26(22)39-16-25(36)24(6-1-2-11-31)35-28(38)19-4-3-5-21(33)14-19/h3-5,7-10,12-14,24H,1-2,6,11,15-16,31-33H2,(H,34,37)(H,35,38)
InChIKeyUGEIQAXXTJTVEP-UHFFFAOYSA-N
MW539.58 g/mol
LogP2.93
Rot. Bonds13

About 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide

3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide (PubChem CID 142307555) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide
PubChem CID142307555
Molecular FormulaC28H31F2N5O4
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC Name3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide
SMILESNCCCCC(NC(=O)c1cccc(N)c1)C(=O)COc1c(F)cc(CNC(=O)c2ccc(N)cc2)cc1F
InChIInChI=1S/C28H31F2N5O4/c29-22-12-17(15-34-27(37)18-7-9-20(32)10-8-18)13-23(30)26(22)39-16-25(36)24(6-1-2-11-31)35-28(38)19-4-3-5-21(33)14-19/h3-5,7-10,12-14,24H,1-2,6,11,15-16,31-33H2,(H,34,37)(H,35,38)
InChIKeyUGEIQAXXTJTVEP-UHFFFAOYSA-N
XLogP2.93
TPSA162.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide?
The IUPAC name of 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide (CID 142307555) is 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide.
What is the SMILES notation for 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide?
The canonical SMILES for 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide is NCCCCC(NC(=O)c1cccc(N)c1)C(=O)COc1c(F)cc(CNC(=O)c2ccc(N)cc2)cc1F.
What is the InChIKey of 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide?
The InChIKey is UGEIQAXXTJTVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4/c29-22-12-17(15-34-27(37)18-7-9-20(32)10-8-18)13-23(30)26(22)39-16-25(36)24(6-1-2-11-31)35-28(38)19-4-3-5-21(33)14-19/h3-5,7-10,12-14,24H,1-2,6,11,15-16,31-33H2,(H,34,37)(H,35,38).
What are the key properties of 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide?
3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide has a molecular weight of 539.58 g/mol, XLogP of 2.93, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide is sourced from PubChem (CID 142307555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).