N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C34H42N4O4 — CID 54146411

About N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 54146411) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 54146411
• Molecular Formula: C34H42N4O4
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.32
• IUPAC Name: N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CC(=O)NN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC(C)C
• InChI: InChI=1S/C34H42N4O4/c1-24(2)13-12-18-32(40)36(4)30(23-27-19-20-28-16-10-11-17-29(28)21-27)33(41)37(5)31(22-26-14-8-7-9-15-26)34(42)38(6)35-25(3)39/h7-12,14-21,24,30-31H,13,22-23H2,1-6H3,(H,35,39)/t30-,31-/m1/s1
• InChIKey: TXHCWMMYXRXWJG-FIRIVFDPSA-N
• XLogP: 4.39
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 54146411) is N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CC(=O)NN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC(C)C.

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

The InChIKey is TXHCWMMYXRXWJG-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-24(2)13-12-18-32(40)36(4)30(23-27-19-20-28-16-10-11-17-29(28)21-27)33(41)37(5)31(22-26-14-8-7-9-15-26)34(42)38(6)35-25(3)39/h7-12,14-21,24,30-31H,13,22-23H2,1-6H3,(H,35,39)/t30-,31-/m1/s1.

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

N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 570.73 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 54146411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).