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

C41H47FN2O5 — CID 58273101

IUPACpropan-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
SMILESCC(C)OC(=O)C[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)OC2(CCCC2)O1
InChIInChI=1S/C41H47FN2O5/c1-27(2)38-37(40(46)43-32-15-9-6-10-16-32)36(29-13-7-5-8-14-29)39(30-17-19-31(42)20-18-30)44(38)24-21-33-25-34(26-35(45)47-28(3)4)49-41(48-33)22-11-12-23-41/h5-10,13-20,27-28,33-34H,11-12,21-26H2,1-4H3,(H,43,46)/t33-,34-/m1/s1
InChIKeyPJDHFBPVFJLTKL-KKLWWLSJSA-N
MW666.83 g/mol
LogP9.51
Rot. Bonds11

About 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

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 (PubChem CID 58273101) has the molecular formula C41H47FN2O5 and a molecular weight of 666.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID58273101
Molecular FormulaC41H47FN2O5
Molecular Weight666.83 g/mol
Exact Mass666.35
IUPAC Namepropan-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
SMILESCC(C)OC(=O)C[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)OC2(CCCC2)O1
InChIInChI=1S/C41H47FN2O5/c1-27(2)38-37(40(46)43-32-15-9-6-10-16-32)36(29-13-7-5-8-14-29)39(30-17-19-31(42)20-18-30)44(38)24-21-33-25-34(26-35(45)47-28(3)4)49-41(48-33)22-11-12-23-41/h5-10,13-20,27-28,33-34H,11-12,21-26H2,1-4H3,(H,43,46)/t33-,34-/m1/s1
InChIKeyPJDHFBPVFJLTKL-KKLWWLSJSA-N
XLogP9.51
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-4-formyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
CID 89204424
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
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
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)-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)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate
CID 10168972
5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane
CID 158921899
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-[(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-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 10841881

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)C[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)OC2(CCCC2)O1.
What is the InChIKey of 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?
The InChIKey is PJDHFBPVFJLTKL-KKLWWLSJSA-N. The full InChI is InChI=1S/C41H47FN2O5/c1-27(2)38-37(40(46)43-32-15-9-6-10-16-32)36(29-13-7-5-8-14-29)39(30-17-19-31(42)20-18-30)44(38)24-21-33-25-34(26-35(45)47-28(3)4)49-41(48-33)22-11-12-23-41/h5-10,13-20,27-28,33-34H,11-12,21-26H2,1-4H3,(H,43,46)/t33-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 666.83 g/mol, XLogP of 9.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58273101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).