N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide

C41H45N7O3 — CID 155517609

About N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide

N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide (PubChem CID 155517609) has the molecular formula C41H45N7O3 and a molecular weight of 683.86 g/mol. Its IUPAC name is N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide
• PubChem CID: 155517609
• Molecular Formula: C41H45N7O3
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.36
• IUPAC Name: N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCN=C(N)N)Cn2cc(-c3ccccc3)nn2)ccc2ccccc12
• InChI: InChI=1S/C41H45N7O3/c1-28(2)22-24-50-36-20-18-29-11-6-8-16-33(29)39(36)40-34-17-9-7-12-30(34)19-21-37(40)51-27-38(49)45-32(15-10-23-44-41(42)43)25-48-26-35(46-47-48)31-13-4-3-5-14-31/h3-9,11-14,16-21,26,28,32H,10,15,22-25,27H2,1-2H3,(H,45,49)(H4,42,43,44)/t32-/m1/s1
• InChIKey: QAQROOJJZGSHGJ-JGCGQSQUSA-N
• XLogP: 6.96
• TPSA: 142.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide?

The IUPAC name of N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide (CID 155517609) is N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide.

What is the SMILES notation for N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide?

The canonical SMILES for N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide is CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCN=C(N)N)Cn2cc(-c3ccccc3)nn2)ccc2ccccc12.

What is the InChIKey of N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide?

The InChIKey is QAQROOJJZGSHGJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H45N7O3/c1-28(2)22-24-50-36-20-18-29-11-6-8-16-33(29)39(36)40-34-17-9-7-12-30(34)19-21-37(40)51-27-38(49)45-32(15-10-23-44-41(42)43)25-48-26-35(46-47-48)31-13-4-3-5-14-31/h3-9,11-14,16-21,26,28,32H,10,15,22-25,27H2,1-2H3,(H,45,49)(H4,42,43,44)/t32-/m1/s1.

What are the key properties of N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide?

N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide has a molecular weight of 683.86 g/mol, XLogP of 6.96, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-5-(diaminomethylideneamino)-1-(4-phenyltriazol-1-yl)pentan-2-yl]-2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetamide is sourced from PubChem (CID 155517609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).