(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C29H35NO6 — CID 3769370

IUPAC(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C29H35NO6/c1-17(2)15-23(30-28(33)36-29(5,6)7)27(32)34-24-14-13-21-18(3)22(16-20-11-9-8-10-12-20)26(31)35-25(21)19(24)4/h8-14,17,23H,15-16H2,1-7H3,(H,30,33)
InChIKeyXKEDWVLUXONWEN-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.85
Rot. Bonds7

About (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 3769370) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID3769370
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C29H35NO6/c1-17(2)15-23(30-28(33)36-29(5,6)7)27(32)34-24-14-13-21-18(3)22(16-20-11-9-8-10-12-20)26(31)35-25(21)19(24)4/h8-14,17,23H,15-16H2,1-7H3,(H,30,33)
InChIKeyXKEDWVLUXONWEN-UHFFFAOYSA-N
XLogP5.85
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.85
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-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-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-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135639390
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 92509291
(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3479441
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
(4-butyl-8-methyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3725541
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 98317574
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 2921306
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3846407

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 3769370) is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is XKEDWVLUXONWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO6/c1-17(2)15-23(30-28(33)36-29(5,6)7)27(32)34-24-14-13-21-18(3)22(16-20-11-9-8-10-12-20)26(31)35-25(21)19(24)4/h8-14,17,23H,15-16H2,1-7H3,(H,30,33).
What are the key properties of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 493.60 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 3769370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).