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

C34H44ClN7O3 — CID 155534613

IUPACN-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)nn1.Cl
InChIInChI=1S/C34H43N7O3.ClH/c1-25(2)18-20-43-31-16-8-6-14-29(31)30-15-7-9-17-32(30)44-24-28-23-41(40-39-28)22-27(13-10-19-37-34(35)36)38-33(42)21-26-11-4-3-5-12-26;/h3-9,11-12,14-17,23,25,27H,10,13,18-22,24H2,1-2H3,(H,38,42)(H4,35,36,37);1H/t27-;/m1./s1
InChIKeyMWNFHQRGWZZUTP-HZPIKELBSA-N
MW634.23 g/mol
LogP5.15
Rot. Bonds17

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

N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride (PubChem CID 155534613) has the molecular formula C34H44ClN7O3 and a molecular weight of 634.23 g/mol. Its IUPAC name is N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride
PubChem CID155534613
Molecular FormulaC34H44ClN7O3
Molecular Weight634.23 g/mol
Exact Mass633.32
IUPAC NameN-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)nn1.Cl
InChIInChI=1S/C34H43N7O3.ClH/c1-25(2)18-20-43-31-16-8-6-14-29(31)30-15-7-9-17-32(30)44-24-28-23-41(40-39-28)22-27(13-10-19-37-34(35)36)38-33(42)21-26-11-4-3-5-12-26;/h3-9,11-12,14-17,23,25,27H,10,13,18-22,24H2,1-2H3,(H,38,42)(H4,35,36,37);1H/t27-;/m1./s1
InChIKeyMWNFHQRGWZZUTP-HZPIKELBSA-N
XLogP5.15
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 ≤ 55.15
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 N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride?
The IUPAC name of N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride (CID 155534613) is N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride.
What is the SMILES notation for N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride?
The canonical SMILES for N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)nn1.Cl.
What is the InChIKey of N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride?
The InChIKey is MWNFHQRGWZZUTP-HZPIKELBSA-N. The full InChI is InChI=1S/C34H43N7O3.ClH/c1-25(2)18-20-43-31-16-8-6-14-29(31)30-15-7-9-17-32(30)44-24-28-23-41(40-39-28)22-27(13-10-19-37-34(35)36)38-33(42)21-26-11-4-3-5-12-26;/h3-9,11-12,14-17,23,25,27H,10,13,18-22,24H2,1-2H3,(H,38,42)(H4,35,36,37);1H/t27-;/m1./s1.
What are the key properties of N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride?
N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride has a molecular weight of 634.23 g/mol, XLogP of 5.15, 17 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-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 155534613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).