3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid

C28H28N6O8S — CID 11411274

IUPAC3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C(=O)NC(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)C(=O)N3)cc1
InChIInChI=1S/C28H28N6O8S/c1-15-3-10-19(11-4-15)43(40,41)34-22(14-23(35)36)33-27(39)28(2)26(38)32-20-12-9-18(13-21(20)42-28)31-25(37)17-7-5-16(6-8-17)24(29)30/h3-13,22,34H,14H2,1-2H3,(H3,29,30)(H,31,37)(H,32,38)(H,33,39)(H,35,36)
InChIKeyVHNPBLQFSJNTBO-UHFFFAOYSA-N
MW608.63 g/mol
LogP1.52
Rot. Bonds10

About 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid

3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 11411274) has the molecular formula C28H28N6O8S and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID11411274
Molecular FormulaC28H28N6O8S
Molecular Weight608.63 g/mol
Exact Mass608.17
IUPAC Name3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C(=O)NC(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)C(=O)N3)cc1
InChIInChI=1S/C28H28N6O8S/c1-15-3-10-19(11-4-15)43(40,41)34-22(14-23(35)36)33-27(39)28(2)26(38)32-20-12-9-18(13-21(20)42-28)31-25(37)17-7-5-16(6-8-17)24(29)30/h3-13,22,34H,14H2,1-2H3,(H3,29,30)(H,31,37)(H,32,38)(H,33,39)(H,35,36)
InChIKeyVHNPBLQFSJNTBO-UHFFFAOYSA-N
XLogP1.52
TPSA229.87 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 51.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid with MolForge

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Related Compounds

acetic acid;2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetic acid
CID 11179536
acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 11295454
2,6-dimethyl-N-[4-(methylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768550
4-(ethylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 9411634
N-(1,3-benzodioxol-5-yl)-4-[[(2R)-butan-2-yl]sulfamoyl]benzamide
CID 9313872
4-[(4-methylphenyl)sulfamoyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 26664033
3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
CID 18386245
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
2-[(4-carbamimidoylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 71449633
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
CID 19431773

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 11411274) is 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C(=O)NC(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)C(=O)N3)cc1.
What is the InChIKey of 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is VHNPBLQFSJNTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O8S/c1-15-3-10-19(11-4-15)43(40,41)34-22(14-23(35)36)33-27(39)28(2)26(38)32-20-12-9-18(13-21(20)42-28)31-25(37)17-7-5-16(6-8-17)24(29)30/h3-13,22,34H,14H2,1-2H3,(H3,29,30)(H,31,37)(H,32,38)(H,33,39)(H,35,36).
What are the key properties of 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 608.63 g/mol, XLogP of 1.52, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11411274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).