(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C36H49FN4O4 — CID 145490638

About (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-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-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 145490638) has the molecular formula C36H49FN4O4 and a molecular weight of 620.81 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-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-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 145490638
• Molecular Formula: C36H49FN4O4
• Molecular Weight: 620.81 g/mol
• Exact Mass: 620.37
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-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](CC1C=CC(F)CC1)C(=O)N1CCC(O)CC1
• InChI: InChI=1S/C36H49FN4O4/c1-36(2,38)19-7-10-33(43)39(3)31(24-26-11-14-27-8-5-6-9-28(27)22-26)34(44)40(4)32(23-25-12-15-29(37)16-13-25)35(45)41-20-17-30(42)18-21-41/h5-12,14-15,22,25,29-32,42H,13,16-21,23-24,38H2,1-4H3/b10-7+/t25?,29?,31-,32-/m1/s1
• InChIKey: RSMOANNBQBZCLQ-TWVCCFGESA-N
• XLogP: 4.40
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.81
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-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-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 145490638) is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-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-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-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-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-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](CC1C=CC(F)CC1)C(=O)N1CCC(O)CC1.

What is the InChIKey of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is RSMOANNBQBZCLQ-TWVCCFGESA-N. The full InChI is InChI=1S/C36H49FN4O4/c1-36(2,38)19-7-10-33(43)39(3)31(24-26-11-14-27-8-5-6-9-28(27)22-26)34(44)40(4)32(23-25-12-15-29(37)16-13-25)35(45)41-20-17-30(42)18-21-41/h5-12,14-15,22,25,29-32,42H,13,16-21,23-24,38H2,1-4H3/b10-7+/t25?,29?,31-,32-/m1/s1.

What are the key properties of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-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-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 620.81 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorocyclohex-2-en-1-yl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 145490638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).