2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C33H41FN2O7S — CID 58773035

IUPAC2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC(C)c1c(-c2ccccc2)c(S(=O)(=O)N2CCOCC2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C33H41FN2O7S/c1-22(2)30-29(23-8-6-5-7-9-23)32(44(39,40)35-16-18-41-19-17-35)31(24-10-12-25(34)13-11-24)36(30)15-14-26-20-27(21-28(37)38)43-33(3,4)42-26/h5-13,22,26-27H,14-21H2,1-4H3,(H,37,38)/t26-,27-/m1/s1
InChIKeyMYCOIGDUSZWBBU-KAYWLYCHSA-N
MW628.76 g/mol
LogP5.88
Rot. Bonds10

About 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 58773035) has the molecular formula C33H41FN2O7S and a molecular weight of 628.76 g/mol. Its IUPAC name is 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID58773035
Molecular FormulaC33H41FN2O7S
Molecular Weight628.76 g/mol
Exact Mass628.26
IUPAC Name2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC(C)c1c(-c2ccccc2)c(S(=O)(=O)N2CCOCC2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C33H41FN2O7S/c1-22(2)30-29(23-8-6-5-7-9-23)32(44(39,40)35-16-18-41-19-17-35)31(24-10-12-25(34)13-11-24)36(30)15-14-26-20-27(21-28(37)38)43-33(3,4)42-26/h5-13,22,26-27H,14-21H2,1-4H3,(H,37,38)/t26-,27-/m1/s1
InChIKeyMYCOIGDUSZWBBU-KAYWLYCHSA-N
XLogP5.88
TPSA107.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
CID 58273101
2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 142776569
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-[(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
1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrole;N-phenylformamide
CID 142178467
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
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
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 91935521
(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 151790260

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 58773035) is 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC(C)c1c(-c2ccccc2)c(S(=O)(=O)N2CCOCC2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is MYCOIGDUSZWBBU-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H41FN2O7S/c1-22(2)30-29(23-8-6-5-7-9-23)32(44(39,40)35-16-18-41-19-17-35)31(24-10-12-25(34)13-11-24)36(30)15-14-26-20-27(21-28(37)38)43-33(3,4)42-26/h5-13,22,26-27H,14-21H2,1-4H3,(H,37,38)/t26-,27-/m1/s1.
What are the key properties of 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 628.76 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-morpholin-4-ylsulfonyl-4-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 58773035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).