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

C34H43N5O4 — CID 54475322

About N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-amino-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]-5-amino-N,5-dimethylhex-2-enamide (PubChem CID 54475322) has the molecular formula C34H43N5O4 and a molecular weight of 585.75 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]-5-amino-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]-5-amino-N,5-dimethylhex-2-enamide
• PubChem CID: 54475322
• Molecular Formula: C34H43N5O4
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.33
• 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]-5-amino-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)N
• InChI: InChI=1S/C34H43N5O4/c1-24(40)36-39(6)33(43)30(22-25-13-8-7-9-14-25)38(5)32(42)29(37(4)31(41)17-12-20-34(2,3)35)23-26-18-19-27-15-10-11-16-28(27)21-26/h7-19,21,29-30H,20,22-23,35H2,1-6H3,(H,36,40)/t29-,30-/m1/s1
• InChIKey: XLDUBGSEOFHASL-LOYHVIPDSA-N
• XLogP: 3.47
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-5-amino-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]-5-amino-N,5-dimethylhex-2-enamide (CID 54475322) is N-[(2R)-1-[[(2R)-1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-5-amino-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]-5-amino-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]-5-amino-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)N.

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]-5-amino-N,5-dimethylhex-2-enamide?

The InChIKey is XLDUBGSEOFHASL-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H43N5O4/c1-24(40)36-39(6)33(43)30(22-25-13-8-7-9-14-25)38(5)32(42)29(37(4)31(41)17-12-20-34(2,3)35)23-26-18-19-27-15-10-11-16-28(27)21-26/h7-19,21,29-30H,20,22-23,35H2,1-6H3,(H,36,40)/t29-,30-/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]-5-amino-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]-5-amino-N,5-dimethylhex-2-enamide has a molecular weight of 585.75 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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]-5-amino-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 54475322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).