(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid

C30H40F2N2O2S — CID 44565719

About (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid

(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid (PubChem CID 44565719) has the molecular formula C30H40F2N2O2S and a molecular weight of 530.73 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid
• PubChem CID: 44565719
• Molecular Formula: C30H40F2N2O2S
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.28
• IUPAC Name: (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid
• SMILES: CC(C)CC(C(=O)O)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C30H40F2N2O2S/c1-21(2)16-29(30(35)36)34-19-24(28(20-34)23-4-3-5-26(32)17-23)18-33-13-10-22(11-14-33)12-15-37-27-8-6-25(31)7-9-27/h3-9,17,21-22,24,28-29H,10-16,18-20H2,1-2H3,(H,35,36)/t24-,28+,29?/m0/s1
• InChIKey: LGMKPRIBFIJWTC-KUGOCJFLSA-N
• XLogP: 6.37
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid (CID 44565719) is (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid?

The InChIKey is LGMKPRIBFIJWTC-KUGOCJFLSA-N. The full InChI is InChI=1S/C30H40F2N2O2S/c1-21(2)16-29(30(35)36)34-19-24(28(20-34)23-4-3-5-26(32)17-23)18-33-13-10-22(11-14-33)12-15-37-27-8-6-25(31)7-9-27/h3-9,17,21-22,24,28-29H,10-16,18-20H2,1-2H3,(H,35,36)/t24-,28+,29?/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid?

(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 530.73 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 44565719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).