(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide

C41H56N6O4 — CID 10372525

About (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10372525) has the molecular formula C41H56N6O4 and a molecular weight of 696.94 g/mol. Its IUPAC name is (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 10372525
• Molecular Formula: C41H56N6O4
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.44
• IUPAC Name: (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N
• InChI: InChI=1S/C41H56N6O4/c1-41(2,43)26-15-21-37(48)46(5)36(29-31-22-24-33(25-23-31)32-18-11-8-12-19-32)40(51)47(6)35(28-30-16-9-7-10-17-30)38(49)44-34(20-13-14-27-42)39(50)45(3)4/h7-12,15-19,21-25,34-36H,13-14,20,26-29,42-43H2,1-6H3,(H,44,49)/b21-15+/t34-,35-,36-/m0/s1
• InChIKey: PWBDFPUIINBOCS-ZDXFFWRPSA-N
• XLogP: 4.18
• TPSA: 142.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide (CID 10372525) is (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-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 (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide is CN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N.

What is the InChIKey of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is PWBDFPUIINBOCS-ZDXFFWRPSA-N. The full InChI is InChI=1S/C41H56N6O4/c1-41(2,43)26-15-21-37(48)46(5)36(29-31-22-24-33(25-23-31)32-18-11-8-12-19-32)40(51)47(6)35(28-30-16-9-7-10-17-30)38(49)44-34(20-13-14-27-42)39(50)45(3)4/h7-12,15-19,21-25,34-36H,13-14,20,26-29,42-43H2,1-6H3,(H,44,49)/b21-15+/t34-,35-,36-/m0/s1.

What are the key properties of (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide?

(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-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 696.94 g/mol, XLogP of 4.18, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-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 10372525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).