(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C28H33NO6 — CID 3830371

IUPAC(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12
InChIInChI=1S/C28H33NO6/c1-7-11-21(29-27(32)35-28(4,5)6)26(31)34-23-15-17(2)14-22-24(23)18(3)20(25(30)33-22)16-19-12-9-8-10-13-19/h8-10,12-15,21H,7,11,16H2,1-6H3,(H,29,32)
InChIKeyKSNGYTVEVKQKTE-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.60
Rot. Bonds7

About (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 3830371) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID3830371
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12
InChIInChI=1S/C28H33NO6/c1-7-11-21(29-27(32)35-28(4,5)6)26(31)34-23-15-17(2)14-22-24(23)18(3)20(25(30)33-22)16-19-12-9-8-10-13-19/h8-10,12-15,21H,7,11,16H2,1-6H3,(H,29,32)
InChIKeyKSNGYTVEVKQKTE-UHFFFAOYSA-N
XLogP5.60
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575666
(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830601
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 41081076
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3725106
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135639390
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
CID 3681079
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 92509291
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3788887
[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
CID 41062397

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 3830371) is (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12.
What is the InChIKey of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is KSNGYTVEVKQKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-7-11-21(29-27(32)35-28(4,5)6)26(31)34-23-15-17(2)14-22-24(23)18(3)20(25(30)33-22)16-19-12-9-8-10-13-19/h8-10,12-15,21H,7,11,16H2,1-6H3,(H,29,32).
What are the key properties of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 479.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 3830371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).