tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

C66H81ClF2N4O12 — CID 161311680

IUPACtert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCCOc1ccc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)cc1OC.CCOc1ccc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C33H40ClFN2O6.C33H41FN2O6/c1-9-42-27-13-11-21(17-28(27)41-8)26(38)14-15-33(7,40)29-19-22(32(5,6)37-30(39)43-31(2,3)4)18-25(36-29)20-10-12-24(35)23(34)16-20;1-9-41-27-15-12-22(18-28(27)40-8)26(37)16-17-33(7,39)29-20-23(32(5,6)36-30(38)42-31(2,3)4)19-25(35-29)21-10-13-24(34)14-11-21/h10-13,16-19,40H,9,14-15H2,1-8H3,(H,37,39);10-15,18-20,39H,9,16-17H2,1-8H3,(H,36,38)
InChIKeyVIYXUGUGUHNUBZ-UHFFFAOYSA-N
MW1195.84 g/mol
LogP14.50
Rot. Bonds22

About tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 161311680) has the molecular formula C66H81ClF2N4O12 and a molecular weight of 1195.84 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
PubChem CID161311680
Molecular FormulaC66H81ClF2N4O12
Molecular Weight1195.84 g/mol
Exact Mass1194.55
IUPAC Nametert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCCOc1ccc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)cc1OC.CCOc1ccc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C33H40ClFN2O6.C33H41FN2O6/c1-9-42-27-13-11-21(17-28(27)41-8)26(38)14-15-33(7,40)29-19-22(32(5,6)37-30(39)43-31(2,3)4)18-25(36-29)20-10-12-24(35)23(34)16-20;1-9-41-27-15-12-22(18-28(27)40-8)26(37)16-17-33(7,39)29-20-23(32(5,6)36-30(38)42-31(2,3)4)19-25(35-29)21-10-13-24(34)14-11-21/h10-13,16-19,40H,9,14-15H2,1-8H3,(H,37,39);10-15,18-20,39H,9,16-17H2,1-8H3,(H,36,38)
InChIKeyVIYXUGUGUHNUBZ-UHFFFAOYSA-N
XLogP14.50
TPSA213.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.84
LogP ≤ 514.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 161485029
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;dihydrochloride
CID 159551436
4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one;tert-butyl N-[2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(4-fluorophenyl)-6-[2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 158426539
2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
CID 159096742
N-[2-[2-(4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]acetamide
CID 153153634
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 157096513
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158359122
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxybutan-1-one;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-cyclopropyl-4-(4-cyclopropyloxy-3-methoxyphenyl)-1-hydroxy-4-oxobutyl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[4-(4-cyclopropyloxy-3-methoxyphenyl)-4-oxobutanoyl]-4-pyridinyl]propan-2-yl]carbamate
CID 159715533
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 159834871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (CID 161311680) is tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is CCOc1ccc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)cc1OC.CCOc1ccc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is VIYXUGUGUHNUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN2O6.C33H41FN2O6/c1-9-42-27-13-11-21(17-28(27)41-8)26(38)14-15-33(7,40)29-19-22(32(5,6)37-30(39)43-31(2,3)4)18-25(36-29)20-10-12-24(35)23(34)16-20;1-9-41-27-15-12-22(18-28(27)40-8)26(37)16-17-33(7,39)29-20-23(32(5,6)36-30(38)42-31(2,3)4)19-25(35-29)21-10-13-24(34)14-11-21/h10-13,16-19,40H,9,14-15H2,1-8H3,(H,37,39);10-15,18-20,39H,9,16-17H2,1-8H3,(H,36,38).
What are the key properties of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 1195.84 g/mol, XLogP of 14.50, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 161311680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).