(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C26H28N2O8 — CID 55306248

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)OCc2cc(=O)oc3cc(NC(C)=O)ccc23)C(C)C)c1
InChIInChI=1S/C26H28N2O8/c1-14(2)24(28-25(31)16-8-19(33-4)12-20(9-16)34-5)26(32)35-13-17-10-23(30)36-22-11-18(27-15(3)29)6-7-21(17)22/h6-12,14,24H,13H2,1-5H3,(H,27,29)(H,28,31)
InChIKeyOAUGNIXYBSOPED-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.27
Rot. Bonds9

About (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55306248) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55306248
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)OCc2cc(=O)oc3cc(NC(C)=O)ccc23)C(C)C)c1
InChIInChI=1S/C26H28N2O8/c1-14(2)24(28-25(31)16-8-19(33-4)12-20(9-16)34-5)26(32)35-13-17-10-23(30)36-22-11-18(27-15(3)29)6-7-21(17)22/h6-12,14,24H,13H2,1-5H3,(H,27,29)(H,28,31)
InChIKeyOAUGNIXYBSOPED-UHFFFAOYSA-N
XLogP3.27
TPSA133.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51898667
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 41148930
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 16506936

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 55306248) is (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)NC(C(=O)OCc2cc(=O)oc3cc(NC(C)=O)ccc23)C(C)C)c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is OAUGNIXYBSOPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8/c1-14(2)24(28-25(31)16-8-19(33-4)12-20(9-16)34-5)26(32)35-13-17-10-23(30)36-22-11-18(27-15(3)29)6-7-21(17)22/h6-12,14,24H,13H2,1-5H3,(H,27,29)(H,28,31).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 496.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55306248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).