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

C38H41FN2O6 — CID 59847176

IUPAC4-[[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
SMILESCC(=O)C[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccc(C(=O)O)cc3)c2C(C)C)OC(C)(C)O1
InChIInChI=1S/C38H41FN2O6/c1-23(2)34-33(36(43)40-29-17-13-27(14-18-29)37(44)45)32(25-9-7-6-8-10-25)35(26-11-15-28(39)16-12-26)41(34)20-19-30-22-31(21-24(3)42)47-38(4,5)46-30/h6-18,23,30-31H,19-22H2,1-5H3,(H,40,43)(H,44,45)/t30-,31+/m1/s1
InChIKeyZRDMFEZNNWQOOT-JSOSNVBQSA-N
MW640.75 g/mol
LogP8.31
Rot. Bonds11

About 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

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 (PubChem CID 59847176) has the molecular formula C38H41FN2O6 and a molecular weight of 640.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID59847176
Molecular FormulaC38H41FN2O6
Molecular Weight640.75 g/mol
Exact Mass640.29
IUPAC Name4-[[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
SMILESCC(=O)C[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccc(C(=O)O)cc3)c2C(C)C)OC(C)(C)O1
InChIInChI=1S/C38H41FN2O6/c1-23(2)34-33(36(43)40-29-17-13-27(14-18-29)37(44)45)32(25-9-7-6-8-10-25)35(26-11-15-28(39)16-12-26)41(34)20-19-30-22-31(21-24(3)42)47-38(4,5)46-30/h6-18,23,30-31H,19-22H2,1-5H3,(H,40,43)(H,44,45)/t30-,31+/m1/s1
InChIKeyZRDMFEZNNWQOOT-JSOSNVBQSA-N
XLogP8.31
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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-[(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
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
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
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
1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 70926765
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C[C@H]1C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccc(C(=O)O)cc3)c2C(C)C)OC(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is ZRDMFEZNNWQOOT-JSOSNVBQSA-N. The full InChI is InChI=1S/C38H41FN2O6/c1-23(2)34-33(36(43)40-29-17-13-27(14-18-29)37(44)45)32(25-9-7-6-8-10-25)35(26-11-15-28(39)16-12-26)41(34)20-19-30-22-31(21-24(3)42)47-38(4,5)46-30/h6-18,23,30-31H,19-22H2,1-5H3,(H,40,43)(H,44,45)/t30-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 640.75 g/mol, XLogP of 8.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59847176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).