(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C39H45FN4O3 — CID 59057222

About (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 59057222) has the molecular formula C39H45FN4O3 and a molecular weight of 636.81 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 59057222
• Molecular Formula: C39H45FN4O3
• Molecular Weight: 636.81 g/mol
• Exact Mass: 636.35
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C39H45FN4O3/c1-39(2,41)23-10-15-36(45)43(3)35(27-30-16-19-31-13-8-9-14-32(31)25-30)38(47)44(4)34(26-29-17-20-33(40)21-18-29)37(46)42-24-22-28-11-6-5-7-12-28/h5-21,25,34-35H,22-24,26-27,41H2,1-4H3,(H,42,46)/b15-10+/t34-,35-/m1/s1
• InChIKey: JNOLASAVWDCIRX-HAYVSBHVSA-N
• XLogP: 5.46
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.81
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 59057222) is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

What is the SMILES notation for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCCc1ccccc1.

What is the InChIKey of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is JNOLASAVWDCIRX-HAYVSBHVSA-N. The full InChI is InChI=1S/C39H45FN4O3/c1-39(2,41)23-10-15-36(45)43(3)35(27-30-16-19-31-13-8-9-14-32(31)25-30)38(47)44(4)34(26-29-17-20-33(40)21-18-29)37(46)42-24-22-28-11-6-5-7-12-28/h5-21,25,34-35H,22-24,26-27,41H2,1-4H3,(H,42,46)/b15-10+/t34-,35-/m1/s1.

What are the key properties of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 636.81 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 59057222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).