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

C37H43FN2O12 — CID 70283068

IUPAC[(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-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(F)cccc3OCOC)cc2)cc1OC
InChIInChI=1S/C37H43FN2O12/c1-37(2,3)51-36(44)52-40-18-8-11-28(27(20-40)39-34(42)25-16-17-29(48-21-45-4)31(19-25)47-6)50-35(43)24-14-12-23(13-15-24)33(41)32-26(38)9-7-10-30(32)49-22-46-5/h7,9-10,12-17,19,27-28H,8,11,18,20-22H2,1-6H3,(H,39,42)/t27-,28-/m1/s1
InChIKeyXMVCINDMDMCMBC-VSGBNLITSA-N
MW726.75 g/mol
LogP5.32
Rot. Bonds14

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

[(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate (PubChem CID 70283068) has the molecular formula C37H43FN2O12 and a molecular weight of 726.75 g/mol. Its IUPAC name is [(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate.

Molecular Properties

Compound Name[(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate
PubChem CID70283068
Molecular FormulaC37H43FN2O12
Molecular Weight726.75 g/mol
Exact Mass726.28
IUPAC Name[(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-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(F)cccc3OCOC)cc2)cc1OC
InChIInChI=1S/C37H43FN2O12/c1-37(2,3)51-36(44)52-40-18-8-11-28(27(20-40)39-34(42)25-16-17-29(48-21-45-4)31(19-25)47-6)50-35(43)24-14-12-23(13-15-24)33(41)32-26(38)9-7-10-30(32)49-22-46-5/h7,9-10,12-17,19,27-28H,8,11,18,20-22H2,1-6H3,(H,39,42)/t27-,28-/m1/s1
InChIKeyXMVCINDMDMCMBC-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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Related Compounds

[(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
tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate
CID 70285444
[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate
CID 70287014
[4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate
CID 70285378
tert-butyl (3R,4R)-4-[4-[2-fluoro-6-(methoxymethoxy)-3-pyrrolidin-1-ylbenzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylate
CID 54021122
(3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid
CID 67747549
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 24860573
methyl 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate
CID 54443547
(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid
CID 67613347
(3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid
CID 67597438
tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 142582959
[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 10876703

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate?
The IUPAC name of [(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate (CID 70283068) is [(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate.
What is the SMILES notation for [(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate?
The canonical SMILES for [(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-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(F)cccc3OCOC)cc2)cc1OC.
What is the InChIKey of [(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate?
The InChIKey is XMVCINDMDMCMBC-VSGBNLITSA-N. The full InChI is InChI=1S/C37H43FN2O12/c1-37(2,3)51-36(44)52-40-18-8-11-28(27(20-40)39-34(42)25-16-17-29(48-21-45-4)31(19-25)47-6)50-35(43)24-14-12-23(13-15-24)33(41)32-26(38)9-7-10-30(32)49-22-46-5/h7,9-10,12-17,19,27-28H,8,11,18,20-22H2,1-6H3,(H,39,42)/t27-,28-/m1/s1.
What are the key properties of [(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate?
[(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-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-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate is sourced from PubChem (CID 70283068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).