diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate

C23H26ClN3O6 — CID 175083503

IUPACdiethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NC(=O)CCl)c(-c2ccccc2)n1)C(=O)OCC
InChIInChI=1S/C23H26ClN3O6/c1-3-32-20(29)13-12-18(23(31)33-4-2)27-22(30)17-11-10-16(25-19(28)14-24)21(26-17)15-8-6-5-7-9-15/h5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyDHVVSFLURVEDTQ-UHFFFAOYSA-N
MW475.93 g/mol
LogP2.93
Rot. Bonds11

About diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate

diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate (PubChem CID 175083503) has the molecular formula C23H26ClN3O6 and a molecular weight of 475.93 g/mol. Its IUPAC name is diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate
PubChem CID175083503
Molecular FormulaC23H26ClN3O6
Molecular Weight475.93 g/mol
Exact Mass475.15
IUPAC Namediethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NC(=O)CCl)c(-c2ccccc2)n1)C(=O)OCC
InChIInChI=1S/C23H26ClN3O6/c1-3-32-20(29)13-12-18(23(31)33-4-2)27-22(30)17-11-10-16(25-19(28)14-24)21(26-17)15-8-6-5-7-9-15/h5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyDHVVSFLURVEDTQ-UHFFFAOYSA-N
XLogP2.93
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-2-N-methyl-4-N-(oxetan-3-yl)pyridine-2,4-dicarboxamide
CID 131988817
6-benzyl-2-N-methyl-4-N-(oxan-4-yl)pyridine-2,4-dicarboxamide
CID 138557106
(4S)-4-{[(4-{[(2-Methoxyethyl)amino]carbonyl}-6-phenylpyridin-2-yl)carbonyl]amino}-5-oxo-5-{4-[(pentyloxy)carbonyl]piperazin-1-yl}pentanoic Acid
CID 45139956
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45140928
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45140929
(4S)-4-[[4-(2-methoxyethylamino)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45141578
(4S)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45141579
(S)-5-(4-(ethoxycarbonyl)piperazin-1-yl)-4-(4-(2-methoxyethylamino)-6-phenylpicolinamido)-5-oxopentanoic acid
CID 45270300
tert-butyl (4S)-5-[4-(2-methoxyacetyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate
CID 46233631
Diethyl 2-((4-(((3-phenyl-2-quinoxalinyl)methylene)amino)benzoyl)amino)pentanedioate
CID 371582
Diethyl 2-((4-(((3-chloro-2-phenyl-6-quinoxalinyl)methyl)amino)benzoyl)amino)pentanedioate
CID 373186
(S)-Ethyl 2-(5-cyclopropyl-6-(4-fluorobenzyl)picolinamido)-4-methylpentanoate
CID 86674796

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate (CID 175083503) is diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(NC(=O)CCl)c(-c2ccccc2)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is DHVVSFLURVEDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O6/c1-3-32-20(29)13-12-18(23(31)33-4-2)27-22(30)17-11-10-16(25-19(28)14-24)21(26-17)15-8-6-5-7-9-15/h5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)(H,27,30).
What are the key properties of diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 475.93 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 175083503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).