(2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C29H36FN3O4 — CID 167188078

About (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188078) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167188078
• Molecular Formula: C29H36FN3O4
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCCO[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1
• InChI: InChI=1S/C29H36FN3O4/c1-19(2)21-10-12-23(13-11-21)27(22-8-5-4-6-9-22)31-28(35)25-16-24(30)17-33(25)29(36)26-18-32(20(3)34)14-7-15-37-26/h4-6,8-13,19,24-27H,7,14-18H2,1-3H3,(H,31,35)/t24-,25+,26-,27+/m1/s1
• InChIKey: FTBJGLZQCZSVRN-RAVGUYNFSA-N
• XLogP: 3.59
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188078) is (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCO[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1.

What is the InChIKey of (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is FTBJGLZQCZSVRN-RAVGUYNFSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-19(2)21-10-12-23(13-11-21)27(22-8-5-4-6-9-22)31-28(35)25-16-24(30)17-33(25)29(36)26-18-32(20(3)34)14-7-15-37-26/h4-6,8-13,19,24-27H,7,14-18H2,1-3H3,(H,31,35)/t24-,25+,26-,27+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 509.62 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-4-acetyl-1,4-oxazepane-2-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).