N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride

C30H39ClN4O3 — CID 11548353

About N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride

N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride (PubChem CID 11548353) has the molecular formula C30H39ClN4O3 and a molecular weight of 539.12 g/mol. Its IUPAC name is N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride
• PubChem CID: 11548353
• Molecular Formula: C30H39ClN4O3
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.27
• IUPAC Name: N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride
• SMILES: Cl.NCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H38N4O3.ClH/c31-17-20-37-21-19-33-30(36)28(22-24-8-3-1-4-9-24)34-29(35)12-7-18-32-23-25-13-15-27(16-14-25)26-10-5-2-6-11-26;/h1-6,8-11,13-16,28,32H,7,12,17-23,31H2,(H,33,36)(H,34,35);1H/t28-;/m0./s1
• InChIKey: KKXMZGHMNBLLJH-JCOPYZAKSA-N
• XLogP: 3.46
• TPSA: 105.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride?

The IUPAC name of N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride (CID 11548353) is N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride.

What is the SMILES notation for N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride?

The canonical SMILES for N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride is Cl.NCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNCc1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride?

The InChIKey is KKXMZGHMNBLLJH-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H38N4O3.ClH/c31-17-20-37-21-19-33-30(36)28(22-24-8-3-1-4-9-24)34-29(35)12-7-18-32-23-25-13-15-27(16-14-25)26-10-5-2-6-11-26;/h1-6,8-11,13-16,28,32H,7,12,17-23,31H2,(H,33,36)(H,34,35);1H/t28-;/m0./s1.

What are the key properties of N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride?

N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride has a molecular weight of 539.12 g/mol, XLogP of 3.46, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-[(4-phenylphenyl)methylamino]butanamide;hydrochloride is sourced from PubChem (CID 11548353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).