(2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride

C33H40ClF2N7O3 — CID 155533308

About (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride

(2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (PubChem CID 155533308) has the molecular formula C33H40ClF2N7O3 and a molecular weight of 656.18 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
• PubChem CID: 155533308
• Molecular Formula: C33H40ClF2N7O3
• Molecular Weight: 656.18 g/mol
• Exact Mass: 655.28
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
• SMILES: CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCc2cc(F)cc(F)c2)nn1.Cl
• InChI: InChI=1S/C33H39F2N7O3.ClH/c1-22(2)13-15-44-30-11-5-3-8-27(30)28-9-4-6-12-31(28)45-21-26-20-42(41-40-26)29(10-7-14-38-33(36)37)32(43)39-19-23-16-24(34)18-25(35)17-23;/h3-6,8-9,11-12,16-18,20,22,29H,7,10,13-15,19,21H2,1-2H3,(H,39,43)(H4,36,37,38);1H/t29-;/m1./s1
• InChIKey: JVQQMPSKOIXXJN-XXIQNXCHSA-N
• XLogP: 5.56
• TPSA: 142.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.18
LogP ≤ 5	5.56
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 (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (CID 155533308) is (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCc2cc(F)cc(F)c2)nn1.Cl.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?

The InChIKey is JVQQMPSKOIXXJN-XXIQNXCHSA-N. The full InChI is InChI=1S/C33H39F2N7O3.ClH/c1-22(2)13-15-44-30-11-5-3-8-27(30)28-9-4-6-12-31(28)45-21-26-20-42(41-40-26)29(10-7-14-38-33(36)37)32(43)39-19-23-16-24(34)18-25(35)17-23;/h3-6,8-9,11-12,16-18,20,22,29H,7,10,13-15,19,21H2,1-2H3,(H,39,43)(H4,36,37,38);1H/t29-;/m1./s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?

(2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride has a molecular weight of 656.18 g/mol, XLogP of 5.56, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride is sourced from PubChem (CID 155533308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).