(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

C41H63Cl2N11O3 — CID 162655381

About (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

(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 (PubChem CID 162655381) has the molecular formula C41H63Cl2N11O3 and a molecular weight of 828.93 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162655381
• Molecular Formula: C41H63Cl2N11O3
• Molecular Weight: 828.93 g/mol
• Exact Mass: 827.45
• IUPAC Name: (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
• SMILES: CC(C)CCOc1cccc(-c2ccccc2OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)n3cc(CC4CCCCC4)nn3)nn2)c1.Cl.Cl
• InChI: InChI=1S/C41H61N11O3.2ClH/c1-30(2)20-23-54-36-16-10-14-32(25-36)37-17-6-7-19-39(37)55-29-35-27-51(49-48-35)26-33(15-8-9-21-42)46-40(53)38(18-11-22-45-41(43)44)52-28-34(47-50-52)24-31-12-4-3-5-13-31;;/h6-7,10,14,16-17,19,25,27-28,30-31,33,38H,3-5,8-9,11-13,15,18,20-24,26,29,42H2,1-2H3,(H,46,53)(H4,43,44,45);2*1H/t33-,38-;;/m1../s1
• InChIKey: NJCXXKVGTKSEPV-NOCSFTLLSA-N
• XLogP: 6.42
• TPSA: 199.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.93
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)CCOc1cccc(-c2ccccc2OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)n3cc(CC4CCCCC4)nn3)nn2)c1.Cl.Cl.

What is the InChIKey of (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?

The InChIKey is NJCXXKVGTKSEPV-NOCSFTLLSA-N. The full InChI is InChI=1S/C41H61N11O3.2ClH/c1-30(2)20-23-54-36-16-10-14-32(25-36)37-17-6-7-19-39(37)55-29-35-27-51(49-48-35)26-33(15-8-9-21-42)46-40(53)38(18-11-22-45-41(43)44)52-28-34(47-50-52)24-31-12-4-3-5-13-31;;/h6-7,10,14,16-17,19,25,27-28,30-31,33,38H,3-5,8-9,11-13,15,18,20-24,26,29,42H2,1-2H3,(H,46,53)(H4,43,44,45);2*1H/t33-,38-;;/m1../s1.

What are the key properties of (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?

(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 has a molecular weight of 828.93 g/mol, XLogP of 6.42, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162655381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).