2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide

C36H58N8O4 — CID 20697044

About 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide

2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide (PubChem CID 20697044) has the molecular formula C36H58N8O4 and a molecular weight of 666.91 g/mol. Its IUPAC name is 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide.

Molecular Properties

• Compound Name: 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide
• PubChem CID: 20697044
• Molecular Formula: C36H58N8O4
• Molecular Weight: 666.91 g/mol
• Exact Mass: 666.46
• IUPAC Name: 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide
• SMILES: COc1ccccc1CC(=O)NC(Cc1ccccc1)C(=O)NCCCCCNCCCNCCCNC(=O)C(N)CCC/N=C(\C)N
• InChI: InChI=1S/C36H58N8O4/c1-28(37)41-24-11-17-31(38)35(46)42-25-13-22-40-21-12-20-39-19-9-4-10-23-43-36(47)32(26-29-14-5-3-6-15-29)44-34(45)27-30-16-7-8-18-33(30)48-2/h3,5-8,14-16,18,31-32,39-40H,4,9-13,17,19-27,38H2,1-2H3,(H2,37,41)(H,42,46)(H,43,47)(H,44,45)
• InChIKey: FUWNZFQVDPGNIC-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 184.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.91
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

The IUPAC name of 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide (CID 20697044) is 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide.

What is the SMILES notation for 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

The canonical SMILES for 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide is COc1ccccc1CC(=O)NC(Cc1ccccc1)C(=O)NCCCCCNCCCNCCCNC(=O)C(N)CCC/N=C(\C)N.

What is the InChIKey of 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

The InChIKey is FUWNZFQVDPGNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N8O4/c1-28(37)41-24-11-17-31(38)35(46)42-25-13-22-40-21-12-20-39-19-9-4-10-23-43-36(47)32(26-29-14-5-3-6-15-29)44-34(45)27-30-16-7-8-18-33(30)48-2/h3,5-8,14-16,18,31-32,39-40H,4,9-13,17,19-27,38H2,1-2H3,(H2,37,41)(H,42,46)(H,43,47)(H,44,45).

What are the key properties of 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide has a molecular weight of 666.91 g/mol, XLogP of 1.81, 26 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(1-aminoethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide is sourced from PubChem (CID 20697044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).