[(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C37H50FNO6 — CID 155282657

About [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

[(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 155282657) has the molecular formula C37H50FNO6 and a molecular weight of 623.81 g/mol. Its IUPAC name is [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• PubChem CID: 155282657
• Molecular Formula: C37H50FNO6
• Molecular Weight: 623.81 g/mol
• Exact Mass: 623.36
• IUPAC Name: [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](CCc1ccc(C2=CCC(C)(C)CC2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H50FNO6/c1-35(2,3)45-34(42)39(8)30(24-37(6,7)38)32(40)44-31(33(41)43-25-27-12-10-9-11-13-27)19-16-26-14-17-28(18-15-26)29-20-22-36(4,5)23-21-29/h9-15,17-18,20,30-31H,16,19,21-25H2,1-8H3/t30-,31+/m0/s1
• InChIKey: UTQTVSCLYFNRAK-IOWSJCHKSA-N
• XLogP: 8.24
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.81
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The IUPAC name of [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 155282657) is [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

What is the SMILES notation for [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The canonical SMILES for [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](CCc1ccc(C2=CCC(C)(C)CC2)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The InChIKey is UTQTVSCLYFNRAK-IOWSJCHKSA-N. The full InChI is InChI=1S/C37H50FNO6/c1-35(2,3)45-34(42)39(8)30(24-37(6,7)38)32(40)44-31(33(41)43-25-27-12-10-9-11-13-27)19-16-26-14-17-28(18-15-26)29-20-22-36(4,5)23-21-29/h9-15,17-18,20,30-31H,16,19,21-25H2,1-8H3/t30-,31+/m0/s1.

What are the key properties of [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

[(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 623.81 g/mol, XLogP of 8.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 155282657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).