2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide

C43H89N7O2 — CID 123539871

About 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide

2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 123539871) has the molecular formula C43H89N7O2 and a molecular weight of 736.23 g/mol. Its IUPAC name is 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 123539871
• Molecular Formula: C43H89N7O2
• Molecular Weight: 736.23 g/mol
• Exact Mass: 735.71
• IUPAC Name: 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCN=C(N)N
• InChI: InChI=1S/C43H89N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(45)38-49-41(51)39(44)34-33-35-48-43(46)47/h39-40H,3-38,44-45H2,1-2H3,(H,49,51)(H4,46,47,48)
• InChIKey: VXLOLPLIFFJJRN-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 165.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.23
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide (CID 123539871) is 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCN=C(N)N.

What is the InChIKey of 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is VXLOLPLIFFJJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H89N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)40(45)38-49-41(51)39(44)34-33-35-48-43(46)47/h39-40H,3-38,44-45H2,1-2H3,(H,49,51)(H4,46,47,48).

What are the key properties of 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide?

2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 736.23 g/mol, XLogP of 9.38, 40 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 123539871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).