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

C42H52FN3O10 — CID 54021122

IUPACtert-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
SMILESCOCOc1ccc(N2CCCC2)c(F)c1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)c2cc(C)c(OCOC)c(C)c2)cc1
InChIInChI=1S/C42H52FN3O10/c1-26-21-30(22-27(2)38(26)54-25-52-7)39(48)44-31-23-46(41(50)56-42(3,4)5)20-10-11-33(31)55-40(49)29-14-12-28(13-15-29)37(47)35-34(53-24-51-6)17-16-32(36(35)43)45-18-8-9-19-45/h12-17,21-22,31,33H,8-11,18-20,23-25H2,1-7H3,(H,44,48)/t31-,33-/m1/s1
InChIKeyKYZGPNPMCZYHIZ-ZQWAWDFXSA-N
MW777.89 g/mol
LogP6.59
Rot. Bonds13

About 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

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 (PubChem CID 54021122) has the molecular formula C42H52FN3O10 and a molecular weight of 777.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID54021122
Molecular FormulaC42H52FN3O10
Molecular Weight777.89 g/mol
Exact Mass777.36
IUPAC Nametert-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
SMILESCOCOc1ccc(N2CCCC2)c(F)c1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)c2cc(C)c(OCOC)c(C)c2)cc1
InChIInChI=1S/C42H52FN3O10/c1-26-21-30(22-27(2)38(26)54-25-52-7)39(48)44-31-23-46(41(50)56-42(3,4)5)20-10-11-33(31)55-40(49)29-14-12-28(13-15-29)37(47)35-34(53-24-51-6)17-16-32(36(35)43)45-18-8-9-19-45/h12-17,21-22,31,33H,8-11,18-20,23-25H2,1-7H3,(H,44,48)/t31-,33-/m1/s1
InChIKeyKYZGPNPMCZYHIZ-ZQWAWDFXSA-N
XLogP6.59
TPSA142.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.89
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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)-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
[(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
(3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid
CID 67747549
(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
[(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
tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 142582959
[4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate
CID 57238590
[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 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770
tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate
CID 70285444
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOc1ccc(N2CCCC2)c(F)c1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)c2cc(C)c(OCOC)c(C)c2)cc1.
What is the InChIKey of 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?
The InChIKey is KYZGPNPMCZYHIZ-ZQWAWDFXSA-N. The full InChI is InChI=1S/C42H52FN3O10/c1-26-21-30(22-27(2)38(26)54-25-52-7)39(48)44-31-23-46(41(50)56-42(3,4)5)20-10-11-33(31)55-40(49)29-14-12-28(13-15-29)37(47)35-34(53-24-51-6)17-16-32(36(35)43)45-18-8-9-19-45/h12-17,21-22,31,33H,8-11,18-20,23-25H2,1-7H3,(H,44,48)/t31-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 777.89 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54021122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).