[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate

C37H43FN2O12 — CID 70284806

IUPAC[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
SMILESCOCOc1ccc(C(=O)N[C@@H]2CN(OC(=O)OC(C)(C)C)CCC[C@H]2OC(=O)c2ccc(C(=O)c3c(OCOC)ccc(OC)c3F)cc2)cc1
InChIInChI=1S/C37H43FN2O12/c1-37(2,3)51-36(44)52-40-19-7-8-28(27(20-40)39-34(42)24-13-15-26(16-14-24)48-21-45-4)50-35(43)25-11-9-23(10-12-25)33(41)31-29(49-22-46-5)17-18-30(47-6)32(31)38/h9-18,27-28H,7-8,19-22H2,1-6H3,(H,39,42)/t27-,28-/m1/s1
InChIKeyZINRBUQBDFPBLJ-VSGBNLITSA-N
MW726.75 g/mol
LogP5.32
Rot. Bonds14

About [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate

[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate (PubChem CID 70284806) has the molecular formula C37H43FN2O12 and a molecular weight of 726.75 g/mol. Its IUPAC name is [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate.

Molecular Properties

Compound Name[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
PubChem CID70284806
Molecular FormulaC37H43FN2O12
Molecular Weight726.75 g/mol
Exact Mass726.28
IUPAC Name[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
SMILESCOCOc1ccc(C(=O)N[C@@H]2CN(OC(=O)OC(C)(C)C)CCC[C@H]2OC(=O)c2ccc(C(=O)c3c(OCOC)ccc(OC)c3F)cc2)cc1
InChIInChI=1S/C37H43FN2O12/c1-37(2,3)51-36(44)52-40-19-7-8-28(27(20-40)39-34(42)24-13-15-26(16-14-24)48-21-45-4)50-35(43)25-11-9-23(10-12-25)33(41)31-29(49-22-46-5)17-18-30(47-6)32(31)38/h9-18,27-28H,7-8,19-22H2,1-6H3,(H,39,42)/t27-,28-/m1/s1
InChIKeyZINRBUQBDFPBLJ-VSGBNLITSA-N
XLogP5.32
TPSA157.39 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?
The IUPAC name of [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate (CID 70284806) is [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate.
What is the SMILES notation for [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?
The canonical SMILES for [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate is COCOc1ccc(C(=O)N[C@@H]2CN(OC(=O)OC(C)(C)C)CCC[C@H]2OC(=O)c2ccc(C(=O)c3c(OCOC)ccc(OC)c3F)cc2)cc1.
What is the InChIKey of [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?
The InChIKey is ZINRBUQBDFPBLJ-VSGBNLITSA-N. The full InChI is InChI=1S/C37H43FN2O12/c1-37(2,3)51-36(44)52-40-19-7-8-28(27(20-40)39-34(42)24-13-15-26(16-14-24)48-21-45-4)50-35(43)25-11-9-23(10-12-25)33(41)31-29(49-22-46-5)17-18-30(47-6)32(31)38/h9-18,27-28H,7-8,19-22H2,1-6H3,(H,39,42)/t27-,28-/m1/s1.
What are the key properties of [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?
[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate has a molecular weight of 726.75 g/mol, XLogP of 5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate is sourced from PubChem (CID 70284806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).