(2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride

C40H61Cl2N11O3 — CID 155538321

IUPAC(2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)n2cc(C3CCCCC3)nn2)nn1.Cl.Cl
InChIInChI=1S/C40H59N11O3.2ClH/c1-29(2)21-24-53-37-19-8-6-16-33(37)34-17-7-9-20-38(34)54-28-32-26-50(48-46-32)25-31(15-12-23-44-40(42)43)45-39(52)36(18-10-11-22-41)51-27-35(47-49-51)30-13-4-3-5-14-30;;/h6-9,16-17,19-20,26-27,29-31,36H,3-5,10-15,18,21-25,28,41H2,1-2H3,(H,45,52)(H4,42,43,44);2*1H/t31-,36-;;/m1../s1
InChIKeyKCOYDYJAYNIGNN-BUMLGLGBSA-N
MW814.91 g/mol
LogP6.34
Rot. Bonds22

About (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride

(2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride (PubChem CID 155538321) has the molecular formula C40H61Cl2N11O3 and a molecular weight of 814.91 g/mol. Its IUPAC name is (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride
PubChem CID155538321
Molecular FormulaC40H61Cl2N11O3
Molecular Weight814.91 g/mol
Exact Mass813.43
IUPAC Name(2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride
SMILESCC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)n2cc(C3CCCCC3)nn2)nn1.Cl.Cl
InChIInChI=1S/C40H59N11O3.2ClH/c1-29(2)21-24-53-37-19-8-6-16-33(37)34-17-7-9-20-38(34)54-28-32-26-50(48-46-32)25-31(15-12-23-44-40(42)43)45-39(52)36(18-10-11-22-41)51-27-35(47-49-51)30-13-4-3-5-14-30;;/h6-9,16-17,19-20,26-27,29-31,36H,3-5,10-15,18,21-25,28,41H2,1-2H3,(H,45,52)(H4,42,43,44);2*1H/t31-,36-;;/m1../s1
InChIKeyKCOYDYJAYNIGNN-BUMLGLGBSA-N
XLogP6.34
TPSA199.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.91
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

Analyze (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-6-amino-N-[(2R)-5-(diaminomethylideneamino)-1-[4-(2-phenylethyl)triazol-1-yl]pentan-2-yl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide
CID 155523966
(2R)-N-[(2R)-6-amino-1-[4-[[2-[3-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-2-[4-(cyclohexylmethyl)triazol-1-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride
CID 162655381
(2R)-N-[(2R)-6-amino-1-[4-[[3-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-2-[4-(cyclohexylmethyl)triazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 162657179
(2R)-N-[(2R)-6-amino-1-[4-[[3-[3-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-2-[4-(cyclohexylmethyl)triazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 162661608
(2R)-N-[(2R)-6-amino-1-[4-(2-phenylethyl)triazol-1-yl]hexan-2-yl]-5-(diaminomethylideneamino)-2-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]pentanamide;dihydrochloride
CID 155568996
(2R)-5-(diaminomethylideneamino)-N-[(3,5-difluorophenyl)methyl]-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentanamide;hydrochloride
CID 155533308
(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide;dihydrochloride
CID 155553724
(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 155553725
N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]naphthalene-2-carboxamide;hydrochloride
CID 155553125
N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-phenylacetamide
CID 155565525
N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide
CID 155539008
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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride?
The IUPAC name of (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride (CID 155538321) is (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride.
What is the SMILES notation for (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride?
The canonical SMILES for (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)n2cc(C3CCCCC3)nn2)nn1.Cl.Cl.
What is the InChIKey of (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride?
The InChIKey is KCOYDYJAYNIGNN-BUMLGLGBSA-N. The full InChI is InChI=1S/C40H59N11O3.2ClH/c1-29(2)21-24-53-37-19-8-6-16-33(37)34-17-7-9-20-38(34)54-28-32-26-50(48-46-32)25-31(15-12-23-44-40(42)43)45-39(52)36(18-10-11-22-41)51-27-35(47-49-51)30-13-4-3-5-14-30;;/h6-9,16-17,19-20,26-27,29-31,36H,3-5,10-15,18,21-25,28,41H2,1-2H3,(H,45,52)(H4,42,43,44);2*1H/t31-,36-;;/m1../s1.
What are the key properties of (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride?
(2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride has a molecular weight of 814.91 g/mol, XLogP of 6.34, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-(4-cyclohexyltriazol-1-yl)-N-[(2R)-5-(diaminomethylideneamino)-1-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]pentan-2-yl]hexanamide;dihydrochloride is sourced from PubChem (CID 155538321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).