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

C34H44ClN7O3 — CID 155514263

IUPAC(2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCCc2ccccc2)nn1.Cl
InChIInChI=1S/C34H43N7O3.ClH/c1-25(2)19-22-43-31-16-8-6-13-28(31)29-14-7-9-17-32(29)44-24-27-23-41(40-39-27)30(15-10-20-38-34(35)36)33(42)37-21-18-26-11-4-3-5-12-26;/h3-9,11-14,16-17,23,25,30H,10,15,18-22,24H2,1-2H3,(H,37,42)(H4,35,36,38);1H/t30-;/m1./s1
InChIKeyLBPHDZOPLKNGMI-VNUFCWELSA-N
MW634.23 g/mol
LogP5.32
Rot. Bonds17

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

(2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride (PubChem CID 155514263) has the molecular formula C34H44ClN7O3 and a molecular weight of 634.23 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride
PubChem CID155514263
Molecular FormulaC34H44ClN7O3
Molecular Weight634.23 g/mol
Exact Mass633.32
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCCc2ccccc2)nn1.Cl
InChIInChI=1S/C34H43N7O3.ClH/c1-25(2)19-22-43-31-16-8-6-13-28(31)29-14-7-9-17-32(29)44-24-27-23-41(40-39-27)30(15-10-20-38-34(35)36)33(42)37-21-18-26-11-4-3-5-12-26;/h3-9,11-14,16-17,23,25,30H,10,15,18-22,24H2,1-2H3,(H,37,42)(H4,35,36,38);1H/t30-;/m1./s1
InChIKeyLBPHDZOPLKNGMI-VNUFCWELSA-N
XLogP5.32
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.23
LogP ≤ 55.32
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)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride (CID 155514263) is (2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCN=C(N)N)C(=O)NCCc2ccccc2)nn1.Cl.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride?
The InChIKey is LBPHDZOPLKNGMI-VNUFCWELSA-N. The full InChI is InChI=1S/C34H43N7O3.ClH/c1-25(2)19-22-43-31-16-8-6-13-28(31)29-14-7-9-17-32(29)44-24-27-23-41(40-39-27)30(15-10-20-38-34(35)36)33(42)37-21-18-26-11-4-3-5-12-26;/h3-9,11-14,16-17,23,25,30H,10,15,18-22,24H2,1-2H3,(H,37,42)(H4,35,36,38);1H/t30-;/m1./s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride?
(2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride has a molecular weight of 634.23 g/mol, XLogP of 5.32, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)pentanamide;hydrochloride is sourced from PubChem (CID 155514263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).