(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide

C21H24F2N4O5 — CID 69290122

IUPAC(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cc(OC)cc2F)c(OCC(=O)NC)c1
InChIInChI=1S/C21H24F2N4O5/c1-26-17(28)10-32-16-6-11(20(24)25)4-5-12(16)9-27-21(29)19(31-3)18-14(22)7-13(30-2)8-15(18)23/h4-8,19H,9-10H2,1-3H3,(H3,24,25)(H,26,28)(H,27,29)/t19-/m0/s1
InChIKeyXPOPDZYEORGIJK-IBGZPJMESA-N
MW450.44 g/mol
LogP1.39
Rot. Bonds10

About (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide

(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide (PubChem CID 69290122) has the molecular formula C21H24F2N4O5 and a molecular weight of 450.44 g/mol. Its IUPAC name is (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
PubChem CID69290122
Molecular FormulaC21H24F2N4O5
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cc(OC)cc2F)c(OCC(=O)NC)c1
InChIInChI=1S/C21H24F2N4O5/c1-26-17(28)10-32-16-6-11(20(24)25)4-5-12(16)9-27-21(29)19(31-3)18-14(22)7-13(30-2)8-15(18)23/h4-8,19H,9-10H2,1-3H3,(H3,24,25)(H,26,28)(H,27,29)/t19-/m0/s1
InChIKeyXPOPDZYEORGIJK-IBGZPJMESA-N
XLogP1.39
TPSA135.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 51.39
H-Bond Donors ≤ 54
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

(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 87937032
(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride
CID 69290928
2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 143196886
(2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride
CID 69288893
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
CID 69290849
(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
CID 69289996
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide
CID 163998913
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride
CID 69289945
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide?
The IUPAC name of (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide (CID 69290122) is (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide.
What is the SMILES notation for (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide?
The canonical SMILES for (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)cc(OC)cc2F)c(OCC(=O)NC)c1.
What is the InChIKey of (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide?
The InChIKey is XPOPDZYEORGIJK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24F2N4O5/c1-26-17(28)10-32-16-6-11(20(24)25)4-5-12(16)9-27-21(29)19(31-3)18-14(22)7-13(30-2)8-15(18)23/h4-8,19H,9-10H2,1-3H3,(H3,24,25)(H,26,28)(H,27,29)/t19-/m0/s1.
What are the key properties of (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide?
(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide has a molecular weight of 450.44 g/mol, XLogP of 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide is sourced from PubChem (CID 69290122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).