ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate

C26H26BrN5O7S — CID 10168207

IUPACethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(CC(=O)Nc1ccc(Br)cn1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C26H26BrN5O7S/c1-2-39-24(34)15-30-26(36)20(13-23(33)32-22-12-11-18(27)14-29-22)31-25(35)17-9-7-16(8-10-17)19-5-3-4-6-21(19)40(28,37)38/h3-12,14,20H,2,13,15H2,1H3,(H,30,36)(H,31,35)(H2,28,37,38)(H,29,32,33)
InChIKeyRILFWGMEMNZDMZ-UHFFFAOYSA-N
MW632.49 g/mol
LogP1.97
Rot. Bonds11

About ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate

ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate (PubChem CID 10168207) has the molecular formula C26H26BrN5O7S and a molecular weight of 632.49 g/mol. Its IUPAC name is ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate
PubChem CID10168207
Molecular FormulaC26H26BrN5O7S
Molecular Weight632.49 g/mol
Exact Mass631.07
IUPAC Nameethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(CC(=O)Nc1ccc(Br)cn1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C26H26BrN5O7S/c1-2-39-24(34)15-30-26(36)20(13-23(33)32-22-12-11-18(27)14-29-22)31-25(35)17-9-7-16(8-10-17)19-5-3-4-6-21(19)40(28,37)38/h3-12,14,20H,2,13,15H2,1H3,(H,30,36)(H,31,35)(H2,28,37,38)(H,29,32,33)
InChIKeyRILFWGMEMNZDMZ-UHFFFAOYSA-N
XLogP1.97
TPSA186.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.49
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate with MolForge

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Related Compounds

N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10122004
N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
CID 10145948
N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10118630
N-(5-bromo-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]pyridine-2-carboxamide
CID 10302828
5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
CID 22596430
N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide
CID 73460739
4-(methanesulfonamido)-N-(5-methyl-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
CID 59676755
N-(5-bromo-2-pyridinyl)-2-ethoxyacetamide
CID 60655115
ethyl 2-[(5-bromo-2-pyridinyl)sulfonylamino]acetate
CID 118092805
N-(2-butan-2-ylphenyl)-4-(2-sulfamoylphenyl)benzamide
CID 142083128
N-[3-oxo-3-(2-sulfamoylanilino)propyl]-4-(2-sulfamoylphenyl)benzamide
CID 10207318
(3S)-3-amino-N-(5-bromo-2-pyridinyl)-4-hydroxybutanamide
CID 130348311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate (CID 10168207) is ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate is CCOC(=O)CNC(=O)C(CC(=O)Nc1ccc(Br)cn1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate?
The InChIKey is RILFWGMEMNZDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O7S/c1-2-39-24(34)15-30-26(36)20(13-23(33)32-22-12-11-18(27)14-29-22)31-25(35)17-9-7-16(8-10-17)19-5-3-4-6-21(19)40(28,37)38/h3-12,14,20H,2,13,15H2,1H3,(H,30,36)(H,31,35)(H2,28,37,38)(H,29,32,33).
What are the key properties of ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate?
ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate has a molecular weight of 632.49 g/mol, XLogP of 1.97, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate is sourced from PubChem (CID 10168207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).