methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate

C27H27FN4O4 — CID 69234118

IUPACmethyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(NC(=O)C[C@H](N)Cc3ccccc3F)Cc3ncccc32)c1
InChIInChI=1S/C27H27FN4O4/c1-36-27(35)19-8-4-6-17(12-19)16-32-24-10-5-11-30-22(24)15-23(26(32)34)31-25(33)14-20(29)13-18-7-2-3-9-21(18)28/h2-12,20,23H,13-16,29H2,1H3,(H,31,33)/t20-,23?/m1/s1
InChIKeyMJJBKTAZVLMOAR-PPUHSXQSSA-N
MW490.54 g/mol
LogP2.54
Rot. Bonds8

About methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate

methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate (PubChem CID 69234118) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate
PubChem CID69234118
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Namemethyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(NC(=O)C[C@H](N)Cc3ccccc3F)Cc3ncccc32)c1
InChIInChI=1S/C27H27FN4O4/c1-36-27(35)19-8-4-6-17(12-19)16-32-24-10-5-11-30-22(24)15-23(26(32)34)31-25(33)14-20(29)13-18-7-2-3-9-21(18)28/h2-12,20,23H,13-16,29H2,1H3,(H,31,33)/t20-,23?/m1/s1
InChIKeyMJJBKTAZVLMOAR-PPUHSXQSSA-N
XLogP2.54
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate (CID 69234118) is methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)C(NC(=O)C[C@H](N)Cc3ccccc3F)Cc3ncccc32)c1.
What is the InChIKey of methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate?
The InChIKey is MJJBKTAZVLMOAR-PPUHSXQSSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-36-27(35)19-8-4-6-17(12-19)16-32-24-10-5-11-30-22(24)15-23(26(32)34)31-25(33)14-20(29)13-18-7-2-3-9-21(18)28/h2-12,20,23H,13-16,29H2,1H3,(H,31,33)/t20-,23?/m1/s1.
What are the key properties of methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate?
methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate has a molecular weight of 490.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 69234118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).