acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate

C25H29N5O8 — CID 11295454

IUPACacetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C(=O)NCC(=O)OCC)C(=O)N3C)cc1
InChIInChI=1S/C23H25N5O6.C2H4O2/c1-4-33-18(29)12-26-21(31)23(2)22(32)28(3)16-10-9-15(11-17(16)34-23)27-20(30)14-7-5-13(6-8-14)19(24)25;1-2(3)4/h5-11H,4,12H2,1-3H3,(H3,24,25)(H,26,31)(H,27,30);1H3,(H,3,4)
InChIKeyPDLCFEOFKMBRGM-UHFFFAOYSA-N
MW527.53 g/mol
LogP1.11
Rot. Bonds7

About acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate

acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate (PubChem CID 11295454) has the molecular formula C25H29N5O8 and a molecular weight of 527.53 g/mol. Its IUPAC name is acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameacetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate
PubChem CID11295454
Molecular FormulaC25H29N5O8
Molecular Weight527.53 g/mol
Exact Mass527.20
IUPAC Nameacetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C(=O)NCC(=O)OCC)C(=O)N3C)cc1
InChIInChI=1S/C23H25N5O6.C2H4O2/c1-4-33-18(29)12-26-21(31)23(2)22(32)28(3)16-10-9-15(11-17(16)34-23)27-20(30)14-7-5-13(6-8-14)19(24)25;1-2(3)4/h5-11H,4,12H2,1-3H3,(H3,24,25)(H,26,31)(H,27,30);1H3,(H,3,4)
InChIKeyPDLCFEOFKMBRGM-UHFFFAOYSA-N
XLogP1.11
TPSA201.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate 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
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
3-[[7-[(4-carbamimidoylbenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 11411274
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride
CID 70053284
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-carbamimidoyl-N-(9-ethylcarbazol-2-yl)benzamide
CID 143165721
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
N-(3,4-dimethylphenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768603
ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 20684692
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate
CID 22626459

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate?
The IUPAC name of acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate (CID 11295454) is acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate.
What is the SMILES notation for acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate?
The canonical SMILES for acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate is CC(=O)O.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C(=O)NCC(=O)OCC)C(=O)N3C)cc1.
What is the InChIKey of acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate?
The InChIKey is PDLCFEOFKMBRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6.C2H4O2/c1-4-33-18(29)12-26-21(31)23(2)22(32)28(3)16-10-9-15(11-17(16)34-23)27-20(30)14-7-5-13(6-8-14)19(24)25;1-2(3)4/h5-11H,4,12H2,1-3H3,(H3,24,25)(H,26,31)(H,27,30);1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate?
acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate has a molecular weight of 527.53 g/mol, XLogP of 1.11, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate is sourced from PubChem (CID 11295454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).