5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide

C37H49FN4O4 — CID 54354589

About 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide

5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide (PubChem CID 54354589) has the molecular formula C37H49FN4O4 and a molecular weight of 632.82 g/mol. Its IUPAC name is 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide.

Molecular Properties

• Compound Name: 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide
• PubChem CID: 54354589
• Molecular Formula: C37H49FN4O4
• Molecular Weight: 632.82 g/mol
• Exact Mass: 632.37
• IUPAC Name: 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide
• SMILES: CC(=CC(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCC(C)(C)CO)CC(C)(C)N
• InChI: InChI=1S/C37H49FN4O4/c1-25(22-37(4,5)39)18-33(44)41(6)32(21-27-12-15-28-10-8-9-11-29(28)19-27)35(46)42(7)31(20-26-13-16-30(38)17-14-26)34(45)40-23-36(2,3)24-43/h8-19,31-32,43H,20-24,39H2,1-7H3,(H,40,45)/t31-,32-/m1/s1
• InChIKey: UIFGTHAKGQJUJR-ROJLCIKYSA-N
• XLogP: 4.63
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.82
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide?

The IUPAC name of 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide (CID 54354589) is 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide.

What is the SMILES notation for 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide?

The canonical SMILES for 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide is CC(=CC(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCC(C)(C)CO)CC(C)(C)N.

What is the InChIKey of 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide?

The InChIKey is UIFGTHAKGQJUJR-ROJLCIKYSA-N. The full InChI is InChI=1S/C37H49FN4O4/c1-25(22-37(4,5)39)18-33(44)41(6)32(21-27-12-15-28-10-8-9-11-29(28)19-27)35(46)42(7)31(20-26-13-16-30(38)17-14-26)34(45)40-23-36(2,3)24-43/h8-19,31-32,43H,20-24,39H2,1-7H3,(H,40,45)/t31-,32-/m1/s1.

What are the key properties of 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide?

5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide has a molecular weight of 632.82 g/mol, XLogP of 4.63, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide is sourced from PubChem (CID 54354589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).