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

C27H25FN2O6 — CID 2106154

IUPAC[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)oc1ccccc12
InChIInChI=1S/C27H25FN2O6/c1-15(2)25(30-26(32)17-9-4-6-10-19(17)28)27(33)35-14-24(31)29-20-13-22-18(12-23(20)34-3)16-8-5-7-11-21(16)36-22/h4-13,15,25H,14H2,1-3H3,(H,29,31)(H,30,32)/t25-/m0/s1
InChIKeyBKYNHYQMQRSTNV-VWLOTQADSA-N
MW492.50 g/mol
LogP4.67
Rot. Bonds8

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

[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 2106154) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID2106154
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)oc1ccccc12
InChIInChI=1S/C27H25FN2O6/c1-15(2)25(30-26(32)17-9-4-6-10-19(17)28)27(33)35-14-24(31)29-20-13-22-18(12-23(20)34-3)16-8-5-7-11-21(16)36-22/h4-13,15,25H,14H2,1-3H3,(H,29,31)(H,30,32)/t25-/m0/s1
InChIKeyBKYNHYQMQRSTNV-VWLOTQADSA-N
XLogP4.67
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.67
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-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 2106154) is [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)oc1ccccc12.
What is the InChIKey of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is BKYNHYQMQRSTNV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-15(2)25(30-26(32)17-9-4-6-10-19(17)28)27(33)35-14-24(31)29-20-13-22-18(12-23(20)34-3)16-8-5-7-11-21(16)36-22/h4-13,15,25H,14H2,1-3H3,(H,29,31)(H,30,32)/t25-/m0/s1.
What are the key properties of [2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 492.50 g/mol, XLogP of 4.67, 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-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2106154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).