(3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one

C34H35F2N3O5 — CID 160787564

About (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one

(3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one (PubChem CID 160787564) has the molecular formula C34H35F2N3O5 and a molecular weight of 603.67 g/mol. Its IUPAC name is (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one.

Molecular Properties

• Compound Name: (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one
• PubChem CID: 160787564
• Molecular Formula: C34H35F2N3O5
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.25
• IUPAC Name: (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one
• SMILES: Cc1coc([C@H]2CCCN2C(=O)c2cc(C(=O)C[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)C3CCCC3)cc(-c3ncco3)c2)n1
• InChI: InChI=1S/C34H35F2N3O5/c1-20-19-44-33(38-20)29-7-4-9-39(29)34(42)26-15-23(14-25(16-26)32-37-8-10-43-32)30(40)17-24(31(41)22-5-2-3-6-22)11-21-12-27(35)18-28(36)13-21/h8,10,12-16,18-19,22,24,29,31,41H,2-7,9,11,17H2,1H3/t24-,29-,31-/m1/s1
• InChIKey: SBKGNMYRDBXZAB-FGPAUOPCSA-N
• XLogP: 6.88
• TPSA: 109.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one?

The IUPAC name of (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one (CID 160787564) is (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one.

What is the SMILES notation for (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one?

The canonical SMILES for (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one is Cc1coc([C@H]2CCCN2C(=O)c2cc(C(=O)C[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)C3CCCC3)cc(-c3ncco3)c2)n1.

What is the InChIKey of (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one?

The InChIKey is SBKGNMYRDBXZAB-FGPAUOPCSA-N. The full InChI is InChI=1S/C34H35F2N3O5/c1-20-19-44-33(38-20)29-7-4-9-39(29)34(42)26-15-23(14-25(16-26)32-37-8-10-43-32)30(40)17-24(31(41)22-5-2-3-6-22)11-21-12-27(35)18-28(36)13-21/h8,10,12-16,18-19,22,24,29,31,41H,2-7,9,11,17H2,1H3/t24-,29-,31-/m1/s1.

What are the key properties of (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one?

(3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one has a molecular weight of 603.67 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one is sourced from PubChem (CID 160787564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).