[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C27H26N2O6 — CID 2339728

IUPAC[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCOc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)oc1ccccc12
InChIInChI=1S/C27H26N2O6/c1-16(2)25(29-26(31)17-9-5-4-6-10-17)27(32)34-15-24(30)28-20-14-22-19(13-23(20)33-3)18-11-7-8-12-21(18)35-22/h4-14,16,25H,15H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1
InChIKeyCPYTVNJMPDKELZ-VWLOTQADSA-N
MW474.51 g/mol
LogP4.53
Rot. Bonds8

About [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2339728) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2339728
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCOc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)oc1ccccc12
InChIInChI=1S/C27H26N2O6/c1-16(2)25(29-26(31)17-9-5-4-6-10-17)27(32)34-15-24(30)28-20-14-22-19(13-23(20)33-3)18-11-7-8-12-21(18)35-22/h4-14,16,25H,15H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1
InChIKeyCPYTVNJMPDKELZ-VWLOTQADSA-N
XLogP4.53
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2339728) is [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)oc1ccccc12.
What is the InChIKey of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is CPYTVNJMPDKELZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-16(2)25(29-26(31)17-9-5-4-6-10-17)27(32)34-15-24(30)28-20-14-22-19(13-23(20)33-3)18-11-7-8-12-21(18)35-22/h4-14,16,25H,15H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1.
What are the key properties of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 474.51 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2339728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).