tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C40H47FN2O6 — CID 169440636

IUPACtert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILES[2H]c1c([2H])c([2H])c(-c2c(NC(=O)c3ccc(O)cc3)c(C(C)C)n(CCC3CC(CC(=O)OC(C)(C)C)OC(C)(C)O3)c2-c2ccc(F)cc2)c([2H])c1[2H]
InChIInChI=1S/C40H47FN2O6/c1-25(2)36-35(42-38(46)28-15-19-30(44)20-16-28)34(26-11-9-8-10-12-26)37(27-13-17-29(41)18-14-27)43(36)22-21-31-23-32(48-40(6,7)47-31)24-33(45)49-39(3,4)5/h8-20,25,31-32,44H,21-24H2,1-7H3,(H,42,46)/i8D,9D,10D,11D,12D
InChIKeyMKRNIYPFBUJIJD-AERUFEGBSA-N
MW675.85 g/mol
LogP9.07
Rot. Bonds10

About tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 169440636) has the molecular formula C40H47FN2O6 and a molecular weight of 675.85 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID169440636
Molecular FormulaC40H47FN2O6
Molecular Weight675.85 g/mol
Exact Mass675.37
IUPAC Nametert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILES[2H]c1c([2H])c([2H])c(-c2c(NC(=O)c3ccc(O)cc3)c(C(C)C)n(CCC3CC(CC(=O)OC(C)(C)C)OC(C)(C)O3)c2-c2ccc(F)cc2)c([2H])c1[2H]
InChIInChI=1S/C40H47FN2O6/c1-25(2)36-35(42-38(46)28-15-19-30(44)20-16-28)34(26-11-9-8-10-12-26)37(27-13-17-29(41)18-14-27)43(36)22-21-31-23-32(48-40(6,7)47-31)24-33(45)49-39(3,4)5/h8-20,25,31-32,44H,21-24H2,1-7H3,(H,42,46)/i8D,9D,10D,11D,12D
InChIKeyMKRNIYPFBUJIJD-AERUFEGBSA-N
XLogP9.07
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 169440636) is tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-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-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is [2H]c1c([2H])c([2H])c(-c2c(NC(=O)c3ccc(O)cc3)c(C(C)C)n(CCC3CC(CC(=O)OC(C)(C)C)OC(C)(C)O3)c2-c2ccc(F)cc2)c([2H])c1[2H].
What is the InChIKey of tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is MKRNIYPFBUJIJD-AERUFEGBSA-N. The full InChI is InChI=1S/C40H47FN2O6/c1-25(2)36-35(42-38(46)28-15-19-30(44)20-16-28)34(26-11-9-8-10-12-26)37(27-13-17-29(41)18-14-27)43(36)22-21-31-23-32(48-40(6,7)47-31)24-33(45)49-39(3,4)5/h8-20,25,31-32,44H,21-24H2,1-7H3,(H,42,46)/i8D,9D,10D,11D,12D.
What are the key properties of tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 675.85 g/mol, XLogP of 9.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 169440636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).