(3R,4R)-3-benzyl-4-cyclopentyl-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

C34H37N3O5 — CID 160561734

About (3R,4R)-3-benzyl-4-cyclopentyl-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)-3-benzyl-4-cyclopentyl-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 160561734) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-4-cyclopentyl-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)-3-benzyl-4-cyclopentyl-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: 160561734
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: (3R,4R)-3-benzyl-4-cyclopentyl-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](Cc3ccccc3)[C@H](O)C3CCCC3)cc(-c3ncco3)c2)n1
• InChI: InChI=1S/C34H37N3O5/c1-22-21-42-33(36-22)29-12-7-14-37(29)34(40)28-18-25(17-27(19-28)32-35-13-15-41-32)30(38)20-26(16-23-8-3-2-4-9-23)31(39)24-10-5-6-11-24/h2-4,8-9,13,15,17-19,21,24,26,29,31,39H,5-7,10-12,14,16,20H2,1H3/t26-,29-,31-/m1/s1
• InChIKey: QZKBGDZIFVFKBO-XOPMNVLASA-N
• XLogP: 6.60
• TPSA: 109.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-4-cyclopentyl-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)-3-benzyl-4-cyclopentyl-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 160561734) is (3R,4R)-3-benzyl-4-cyclopentyl-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)-3-benzyl-4-cyclopentyl-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)-3-benzyl-4-cyclopentyl-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](Cc3ccccc3)[C@H](O)C3CCCC3)cc(-c3ncco3)c2)n1.

What is the InChIKey of (3R,4R)-3-benzyl-4-cyclopentyl-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 QZKBGDZIFVFKBO-XOPMNVLASA-N. The full InChI is InChI=1S/C34H37N3O5/c1-22-21-42-33(36-22)29-12-7-14-37(29)34(40)28-18-25(17-27(19-28)32-35-13-15-41-32)30(38)20-26(16-23-8-3-2-4-9-23)31(39)24-10-5-6-11-24/h2-4,8-9,13,15,17-19,21,24,26,29,31,39H,5-7,10-12,14,16,20H2,1H3/t26-,29-,31-/m1/s1.

What are the key properties of (3R,4R)-3-benzyl-4-cyclopentyl-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)-3-benzyl-4-cyclopentyl-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 567.69 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-benzyl-4-cyclopentyl-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 160561734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).