[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate

C28H36FN3O5 — CID 59111387

About [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate

[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate (PubChem CID 59111387) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate.

Molecular Properties

• Compound Name: [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate
• PubChem CID: 59111387
• Molecular Formula: C28H36FN3O5
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate
• SMILES: CCOCCCNC(=O)OCc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H36FN3O5/c1-2-36-17-5-16-31-28(35)37-18-19-8-10-20(11-9-19)23-6-3-4-7-24(23)27(34)32-25(26(30)33)21-12-14-22(29)15-13-21/h8-15,23-25H,2-7,16-18H2,1H3,(H2,30,33)(H,31,35)(H,32,34)/t23-,24+,25-/m0/s1
• InChIKey: RYRMJYQGJXLJRS-GVAUOCQISA-N
• XLogP: 4.10
• TPSA: 119.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate?

The IUPAC name of [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate (CID 59111387) is [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate.

What is the SMILES notation for [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate?

The canonical SMILES for [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate is CCOCCCNC(=O)OCc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccc(F)cc2)cc1.

What is the InChIKey of [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate?

The InChIKey is RYRMJYQGJXLJRS-GVAUOCQISA-N. The full InChI is InChI=1S/C28H36FN3O5/c1-2-36-17-5-16-31-28(35)37-18-19-8-10-20(11-9-19)23-6-3-4-7-24(23)27(34)32-25(26(30)33)21-12-14-22(29)15-13-21/h8-15,23-25H,2-7,16-18H2,1H3,(H2,30,33)(H,31,35)(H,32,34)/t23-,24+,25-/m0/s1.

What are the key properties of [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate?

[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate has a molecular weight of 513.61 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate is sourced from PubChem (CID 59111387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).