(3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid

C33H37FN2O5 — CID 58280598

IUPAC(3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid
SMILES[2H]C([2H])(C(=O)O)[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)NC2C=CC=CC2)c1C(C)C
InChIInChI=1S/C33H37FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-11,13-16,21,25-27,37-38H,12,17-20H2,1-2H3,(H,35,41)(H,39,40)/t25?,26-,27-/m1/s1/i20D2
InChIKeyDBTCQYUTKORDBC-LPAWDTBKSA-N
MW562.68 g/mol
LogP5.68
Rot. Bonds12

About (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid (PubChem CID 58280598) has the molecular formula C33H37FN2O5 and a molecular weight of 562.68 g/mol. Its IUPAC name is (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid
PubChem CID58280598
Molecular FormulaC33H37FN2O5
Molecular Weight562.68 g/mol
Exact Mass562.28
IUPAC Name(3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid
SMILES[2H]C([2H])(C(=O)O)[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)NC2C=CC=CC2)c1C(C)C
InChIInChI=1S/C33H37FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-11,13-16,21,25-27,37-38H,12,17-20H2,1-2H3,(H,35,41)(H,39,40)/t25?,26-,27-/m1/s1/i20D2
InChIKeyDBTCQYUTKORDBC-LPAWDTBKSA-N
XLogP5.68
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid (CID 58280598) is (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid is [2H]C([2H])(C(=O)O)[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)NC2C=CC=CC2)c1C(C)C.
What is the InChIKey of (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid?
The InChIKey is DBTCQYUTKORDBC-LPAWDTBKSA-N. The full InChI is InChI=1S/C33H37FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-11,13-16,21,25-27,37-38H,12,17-20H2,1-2H3,(H,35,41)(H,39,40)/t25?,26-,27-/m1/s1/i20D2.
What are the key properties of (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid has a molecular weight of 562.68 g/mol, XLogP of 5.68, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-2,2-dideuterio-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 58280598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).