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

C34H43ClFN7O3 — CID 155527514

IUPAC(2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCCc2ccc(F)cc2)nn1.Cl
InChIInChI=1S/C34H42FN7O3.ClH/c1-24(2)18-21-44-31-11-5-3-8-28(31)29-9-4-6-12-32(29)45-23-27-22-42(41-40-27)30(10-7-19-39-34(36)37)33(43)38-20-17-25-13-15-26(35)16-14-25;/h3-6,8-9,11-16,22,24,30H,7,10,17-21,23H2,1-2H3,(H,38,43)(H4,36,37,39);1H/t30-;/m1./s1
InChIKeyHQXNIBHREHDLGD-VNUFCWELSA-N
MW652.22 g/mol
LogP5.46
Rot. Bonds17

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

(2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (PubChem CID 155527514) has the molecular formula C34H43ClFN7O3 and a molecular weight of 652.22 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
PubChem CID155527514
Molecular FormulaC34H43ClFN7O3
Molecular Weight652.22 g/mol
Exact Mass651.31
IUPAC Name(2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCCc2ccc(F)cc2)nn1.Cl
InChIInChI=1S/C34H42FN7O3.ClH/c1-24(2)18-21-44-31-11-5-3-8-28(31)29-9-4-6-12-32(29)45-23-27-22-42(41-40-27)30(10-7-19-39-34(36)37)33(43)38-20-17-25-13-15-26(35)16-14-25;/h3-6,8-9,11-16,22,24,30H,7,10,17-21,23H2,1-2H3,(H,38,43)(H4,36,37,39);1H/t30-;/m1./s1
InChIKeyHQXNIBHREHDLGD-VNUFCWELSA-N
XLogP5.46
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.22
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride (CID 155527514) is (2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-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)NCCc2ccc(F)cc2)nn1.Cl.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
The InChIKey is HQXNIBHREHDLGD-VNUFCWELSA-N. The full InChI is InChI=1S/C34H42FN7O3.ClH/c1-24(2)18-21-44-31-11-5-3-8-28(31)29-9-4-6-12-32(29)45-23-27-22-42(41-40-27)30(10-7-19-39-34(36)37)33(43)38-20-17-25-13-15-26(35)16-14-25;/h3-6,8-9,11-16,22,24,30H,7,10,17-21,23H2,1-2H3,(H,38,43)(H4,36,37,39);1H/t30-;/m1./s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride?
(2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride has a molecular weight of 652.22 g/mol, XLogP of 5.46, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-N-[2-(4-fluorophenyl)ethyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride is sourced from PubChem (CID 155527514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).