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

C35H57N9O4 — CID 20642657

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

2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide (PubChem CID 20642657) has the molecular formula C35H57N9O4 and a molecular weight of 667.90 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide
• PubChem CID: 20642657
• Molecular Formula: C35H57N9O4
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.45
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)-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)CCCN=C(N)N
• InChI: InChI=1S/C35H57N9O4/c1-48-31-17-7-6-15-28(31)26-32(45)44-30(25-27-13-4-2-5-14-27)34(47)42-22-9-3-8-18-39-19-11-20-40-21-12-24-41-33(46)29(36)16-10-23-43-35(37)38/h2,4-7,13-15,17,29-30,39-40H,3,8-12,16,18-26,36H2,1H3,(H,41,46)(H,42,47)(H,44,45)(H4,37,38,43)
• InChIKey: CUYVFIURMHTJRP-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 211.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	8
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-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide (CID 20642657) is 2-amino-5-(diaminomethylideneamino)-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-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)-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)CCCN=C(N)N.

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

The InChIKey is CUYVFIURMHTJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N9O4/c1-48-31-17-7-6-15-28(31)26-32(45)44-30(25-27-13-4-2-5-14-27)34(47)42-22-9-3-8-18-39-19-11-20-40-21-12-24-41-33(46)29(36)16-10-23-43-35(37)38/h2,4-7,13-15,17,29-30,39-40H,3,8-12,16,18-26,36H2,1H3,(H,41,46)(H,42,47)(H,44,45)(H4,37,38,43).

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

2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide has a molecular weight of 667.90 g/mol, XLogP of 0.71, 26 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide is sourced from PubChem (CID 20642657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).