acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide

C29H31ClFN5O5 — CID 11410651

IUPACacetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3ccc(Cl)cc3C2=O)c(NCc2ccccc2F)c1
InChIInChI=1S/C27H27ClFN5O3.C2H4O2/c1-2-37-27(34-15-19-9-10-20(28)12-21(19)26(34)36)25(35)33-14-18-8-7-16(24(30)31)11-23(18)32-13-17-5-3-4-6-22(17)29;1-2(3)4/h3-12,27,32H,2,13-15H2,1H3,(H3,30,31)(H,33,35);1H3,(H,3,4)
InChIKeyHJFNSINWDSLYLF-UHFFFAOYSA-N
MW584.05 g/mol
LogP4.10
Rot. Bonds10

About acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide

acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide (PubChem CID 11410651) has the molecular formula C29H31ClFN5O5 and a molecular weight of 584.05 g/mol. Its IUPAC name is acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide.

Molecular Properties

Compound Nameacetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide
PubChem CID11410651
Molecular FormulaC29H31ClFN5O5
Molecular Weight584.05 g/mol
Exact Mass583.20
IUPAC Nameacetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3ccc(Cl)cc3C2=O)c(NCc2ccccc2F)c1
InChIInChI=1S/C27H27ClFN5O3.C2H4O2/c1-2-37-27(34-15-19-9-10-20(28)12-21(19)26(34)36)25(35)33-14-18-8-7-16(24(30)31)11-23(18)32-13-17-5-3-4-6-22(17)29;1-2(3)4/h3-12,27,32H,2,13-15H2,1H3,(H3,30,31)(H,33,35);1H3,(H,3,4)
InChIKeyHJFNSINWDSLYLF-UHFFFAOYSA-N
XLogP4.10
TPSA157.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.05
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide
CID 11227454
acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
CID 11227239
acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
CID 22064645
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
CID 58653912
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide
CID 11305250
acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 11237829
N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
CID 11282109
2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide
CID 11226076
(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
CID 69289996
acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide
CID 11634949
benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate
CID 69288757
N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide?
The IUPAC name of acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide (CID 11410651) is acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide.
What is the SMILES notation for acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide?
The canonical SMILES for acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3ccc(Cl)cc3C2=O)c(NCc2ccccc2F)c1.
What is the InChIKey of acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide?
The InChIKey is HJFNSINWDSLYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3.C2H4O2/c1-2-37-27(34-15-19-9-10-20(28)12-21(19)26(34)36)25(35)33-14-18-8-7-16(24(30)31)11-23(18)32-13-17-5-3-4-6-22(17)29;1-2(3)4/h3-12,27,32H,2,13-15H2,1H3,(H3,30,31)(H,33,35);1H3,(H,3,4).
What are the key properties of acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide?
acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide has a molecular weight of 584.05 g/mol, XLogP of 4.10, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide is sourced from PubChem (CID 11410651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).