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

C37H50N4O4 — CID 54561632

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

5-amino-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide (PubChem CID 54561632) has the molecular formula C37H50N4O4 and a molecular weight of 614.83 g/mol. Its IUPAC name is 5-amino-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-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)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide
• PubChem CID: 54561632
• Molecular Formula: C37H50N4O4
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.38
• IUPAC Name: 5-amino-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-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](Cc1ccccc1)C(=O)NCC(C)(C)CO)CC(C)(C)N
• InChI: InChI=1S/C37H50N4O4/c1-26(23-37(4,5)38)19-33(43)40(6)32(22-28-17-18-29-15-11-12-16-30(29)20-28)35(45)41(7)31(21-27-13-9-8-10-14-27)34(44)39-24-36(2,3)25-42/h8-20,31-32,42H,21-25,38H2,1-7H3,(H,39,44)/t31-,32-/m1/s1
• InChIKey: ZQYJLVMYQZZFIS-ROJLCIKYSA-N
• XLogP: 4.49
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	4.49
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)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-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)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide (CID 54561632) is 5-amino-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-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)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-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)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-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](Cc1ccccc1)C(=O)NCC(C)(C)CO)CC(C)(C)N.

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

The InChIKey is ZQYJLVMYQZZFIS-ROJLCIKYSA-N. The full InChI is InChI=1S/C37H50N4O4/c1-26(23-37(4,5)38)19-33(43)40(6)32(22-28-17-18-29-15-11-12-16-30(29)20-28)35(45)41(7)31(21-27-13-9-8-10-14-27)34(44)39-24-36(2,3)25-42/h8-20,31-32,42H,21-25,38H2,1-7H3,(H,39,44)/t31-,32-/m1/s1.

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

5-amino-N-[(2R)-1-[[(2R)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide has a molecular weight of 614.83 g/mol, XLogP of 4.49, 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)-1-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,3,5-trimethylhex-2-enamide is sourced from PubChem (CID 54561632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).