tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C47H53FN2O6 — CID 99652309

IUPACtert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)c1c(C(=O)Nc2ccccc2OCc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C47H53FN2O6/c1-31(2)43-42(45(52)49-38-20-14-15-21-39(38)53-30-32-16-10-8-11-17-32)41(33-18-12-9-13-19-33)44(34-22-24-35(48)25-23-34)50(43)27-26-36-28-37(55-47(6,7)54-36)29-40(51)56-46(3,4)5/h8-25,31,36-37H,26-30H2,1-7H3,(H,49,52)/t36-,37+/m1/s1
InChIKeyVSSGOSXIVDYLJF-AARKOHAPSA-N
MW760.95 g/mol
LogP10.95
Rot. Bonds13

About tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 99652309) has the molecular formula C47H53FN2O6 and a molecular weight of 760.95 g/mol. Its IUPAC name is tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID99652309
Molecular FormulaC47H53FN2O6
Molecular Weight760.95 g/mol
Exact Mass760.39
IUPAC Nametert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)c1c(C(=O)Nc2ccccc2OCc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C47H53FN2O6/c1-31(2)43-42(45(52)49-38-20-14-15-21-39(38)53-30-32-16-10-8-11-17-32)41(33-18-12-9-13-19-33)44(34-22-24-35(48)25-23-34)50(43)27-26-36-28-37(55-47(6,7)54-36)29-40(51)56-46(3,4)5/h8-25,31,36-37H,26-30H2,1-7H3,(H,49,52)/t36-,37+/m1/s1
InChIKeyVSSGOSXIVDYLJF-AARKOHAPSA-N
XLogP10.95
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.95
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71776448
benzyl 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 68930835
tert-butyl 2-[(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 122463320
tert-butyl 2-[6-[2-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 75212890
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158338092
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71777398
propan-2-yl 2-[(6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71029853
calcium;tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;methane;dihydroxide
CID 159102513
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-(2-phenylethyl)-1,3,2-dioxaborinan-4-yl]acetate
CID 69219677
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate
CID 10168972
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;methane
CID 158563971
4-[[1-[2-[(4R,6R)-2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 59847176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 99652309) is tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1c(C(=O)Nc2ccccc2OCc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is VSSGOSXIVDYLJF-AARKOHAPSA-N. The full InChI is InChI=1S/C47H53FN2O6/c1-31(2)43-42(45(52)49-38-20-14-15-21-39(38)53-30-32-16-10-8-11-17-32)41(33-18-12-9-13-19-33)44(34-22-24-35(48)25-23-34)50(43)27-26-36-28-37(55-47(6,7)54-36)29-40(51)56-46(3,4)5/h8-25,31,36-37H,26-30H2,1-7H3,(H,49,52)/t36-,37+/m1/s1.
What are the key properties of tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 760.95 g/mol, XLogP of 10.95, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 99652309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).