5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide

C39H53N5O3 — CID 54559504

About 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide

5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 54559504) has the molecular formula C39H53N5O3 and a molecular weight of 639.89 g/mol. Its IUPAC name is 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 54559504
• Molecular Formula: C39H53N5O3
• Molecular Weight: 639.89 g/mol
• Exact Mass: 639.41
• IUPAC Name: 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN(C)CCCN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)C=CCC(C)(C)N
• InChI: InChI=1S/C39H53N5O3/c1-39(2,40)25-14-20-36(45)43(6)35(29-31-21-23-33(24-22-31)32-18-12-9-13-19-32)38(47)44(7)34(28-30-16-10-8-11-17-30)37(46)42(5)27-15-26-41(3)4/h8-14,16-24,34-35H,15,25-29,40H2,1-7H3/t34-,35-/m1/s1
• InChIKey: ZPNZNSGPAPEDNM-VSJLXWSYSA-N
• XLogP: 4.89
• TPSA: 90.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.89
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
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-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide (CID 54559504) is 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide.

What is the SMILES notation for 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide is CN(C)CCCN(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)C=CCC(C)(C)N.

What is the InChIKey of 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is ZPNZNSGPAPEDNM-VSJLXWSYSA-N. The full InChI is InChI=1S/C39H53N5O3/c1-39(2,40)25-14-20-36(45)43(6)35(29-31-21-23-33(24-22-31)32-18-12-9-13-19-32)38(47)44(7)34(28-30-16-10-8-11-17-30)37(46)42(5)27-15-26-41(3)4/h8-14,16-24,34-35H,15,25-29,40H2,1-7H3/t34-,35-/m1/s1.

What are the key properties of 5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

5-amino-N-[(2R)-1-[[(2R)-1-[3-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 639.89 g/mol, XLogP of 4.89, 16 rotatable bonds, 1 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-(dimethylamino)propyl-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 54559504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).