N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine

C33H40FN3O2 — CID 59910646

About N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine (PubChem CID 59910646) has the molecular formula C33H40FN3O2 and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine
• PubChem CID: 59910646
• Molecular Formula: C33H40FN3O2
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.31
• IUPAC Name: N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine
• SMILES: [C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](Cc2ccccc2)NCCCC)ccc1F
• InChI: InChI=1S/C33H40FN3O2/c1-5-6-19-36-29(20-24-13-9-7-10-14-24)31-32(39-33(2,3)38-31)30(21-25-15-11-8-12-16-25)37-23-26-17-18-27(34)28(22-26)35-4/h7-18,22,29-32,36-37H,5-6,19-21,23H2,1-3H3/t29-,30-,31+,32+/m1/s1
• InChIKey: AUBVTXRMEWHRHN-ZRTHHSRSSA-N
• XLogP: 6.60
• TPSA: 46.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine?

The IUPAC name of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine (CID 59910646) is N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine.

What is the SMILES notation for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine?

The canonical SMILES for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine is [C-]#[N+]c1cc(CN[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H](Cc2ccccc2)NCCCC)ccc1F.

What is the InChIKey of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine?

The InChIKey is AUBVTXRMEWHRHN-ZRTHHSRSSA-N. The full InChI is InChI=1S/C33H40FN3O2/c1-5-6-19-36-29(20-24-13-9-7-10-14-24)31-32(39-33(2,3)38-31)30(21-25-15-11-8-12-16-25)37-23-26-17-18-27(34)28(22-26)35-4/h7-18,22,29-32,36-37H,5-6,19-21,23H2,1-3H3/t29-,30-,31+,32+/m1/s1.

What are the key properties of N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine?

N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine has a molecular weight of 529.70 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[(4-fluoro-3-isocyanophenyl)methylamino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]butan-1-amine is sourced from PubChem (CID 59910646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).