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

C29H35FN2O5 — CID 11540766

IUPAC(3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCc1c(C(=O)Nc2ccccc2)c(C(C)C)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C29H35FN2O5/c1-4-24-27(29(37)31-21-8-6-5-7-9-21)26(18(2)3)28(19-10-12-20(30)13-11-19)32(24)15-14-22(33)16-23(34)17-25(35)36/h5-13,18,22-23,33-34H,4,14-17H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m1/s1
InChIKeySZXFALVZBQSUDK-DHIUTWEWSA-N
MW510.61 g/mol
LogP5.21
Rot. Bonds12

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

(3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11540766) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is (3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11540766
Molecular FormulaC29H35FN2O5
Molecular Weight510.61 g/mol
Exact Mass510.25
IUPAC Name(3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCc1c(C(=O)Nc2ccccc2)c(C(C)C)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C29H35FN2O5/c1-4-24-27(29(37)31-21-8-6-5-7-9-21)26(18(2)3)28(19-10-12-20(30)13-11-19)32(24)15-14-22(33)16-23(34)17-25(35)36/h5-13,18,22-23,33-34H,4,14-17H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m1/s1
InChIKeySZXFALVZBQSUDK-DHIUTWEWSA-N
XLogP5.21
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11540766) is (3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CCc1c(C(=O)Nc2ccccc2)c(C(C)C)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is SZXFALVZBQSUDK-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H35FN2O5/c1-4-24-27(29(37)31-21-8-6-5-7-9-21)26(18(2)3)28(19-10-12-20(30)13-11-19)32(24)15-14-22(33)16-23(34)17-25(35)36/h5-13,18,22-23,33-34H,4,14-17H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m1/s1.
What are the key properties of (3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 510.61 g/mol, XLogP of 5.21, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11540766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).