(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid

C33H34F2N2O5 — CID 11753476

IUPAC(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C33H34F2N2O5/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(21-8-12-23(34)13-9-21)31(22-10-14-24(35)15-11-22)32(37)33(42)36-25-6-4-3-5-7-25/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1
InChIKeyVZMMUQFHUUOVEM-KAYWLYCHSA-N
MW576.64 g/mol
LogP6.45
Rot. Bonds12

About (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11753476) has the molecular formula C33H34F2N2O5 and a molecular weight of 576.64 g/mol. Its IUPAC name is (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11753476
Molecular FormulaC33H34F2N2O5
Molecular Weight576.64 g/mol
Exact Mass576.24
IUPAC Name(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C33H34F2N2O5/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(21-8-12-23(34)13-9-21)31(22-10-14-24(35)15-11-22)32(37)33(42)36-25-6-4-3-5-7-25/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1
InChIKeyVZMMUQFHUUOVEM-KAYWLYCHSA-N
XLogP6.45
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (CID 11753476) is (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1.
What is the InChIKey of (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is VZMMUQFHUUOVEM-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H34F2N2O5/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(21-8-12-23(34)13-9-21)31(22-10-14-24(35)15-11-22)32(37)33(42)36-25-6-4-3-5-7-25/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1.
What are the key properties of (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 576.64 g/mol, XLogP of 6.45, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11753476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).