5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide

C33H44N4O4 — CID 162757928

About 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide

5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide (PubChem CID 162757928) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide
• PubChem CID: 162757928
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide
• SMILES: CCc1cc(OC)ccc1-c1ccc(C[C@H](N)C(=O)NC(CCCc2ccc(OCCCCN)cc2)C(N)=O)cc1
• InChI: InChI=1S/C33H44N4O4/c1-3-25-22-28(40-2)17-18-29(25)26-13-9-24(10-14-26)21-30(35)33(39)37-31(32(36)38)8-6-7-23-11-15-27(16-12-23)41-20-5-4-19-34/h9-18,22,30-31H,3-8,19-21,34-35H2,1-2H3,(H2,36,38)(H,37,39)/t30-,31?/m0/s1
• InChIKey: WPBDFKDWXNFQBC-FSRLHOSWSA-N
• XLogP: 3.91
• TPSA: 142.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide?

The IUPAC name of 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide (CID 162757928) is 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide.

What is the SMILES notation for 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide?

The canonical SMILES for 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide is CCc1cc(OC)ccc1-c1ccc(C[C@H](N)C(=O)NC(CCCc2ccc(OCCCCN)cc2)C(N)=O)cc1.

What is the InChIKey of 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide?

The InChIKey is WPBDFKDWXNFQBC-FSRLHOSWSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-3-25-22-28(40-2)17-18-29(25)26-13-9-24(10-14-26)21-30(35)33(39)37-31(32(36)38)8-6-7-23-11-15-27(16-12-23)41-20-5-4-19-34/h9-18,22,30-31H,3-8,19-21,34-35H2,1-2H3,(H2,36,38)(H,37,39)/t30-,31?/m0/s1.

What are the key properties of 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide?

5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide has a molecular weight of 560.74 g/mol, XLogP of 3.91, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide is sourced from PubChem (CID 162757928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).