(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

C41H61N11O3 — CID 162657179

About (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

(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 (PubChem CID 162657179) has the molecular formula C41H61N11O3 and a molecular weight of 756.01 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162657179
• Molecular Formula: C41H61N11O3
• Molecular Weight: 756.01 g/mol
• Exact Mass: 755.50
• IUPAC Name: (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
• SMILES: CC(C)CCOc1ccccc1-c1cccc(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)n3cc(CC4CCCCC4)nn3)nn2)c1
• InChI: InChI=1S/C41H61N11O3/c1-30(2)20-23-54-39-19-7-6-17-37(39)32-14-10-16-36(25-32)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)/t33-,38-/m1/s1
• InChIKey: XVXGXVWKBIHAAY-VRLMBGIESA-N
• XLogP: 5.57
• TPSA: 199.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.01
LogP ≤ 5	5.57
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-[[3-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-2-[4-(cyclohexylmethyl)triazol-1-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)CCOc1ccccc1-c1cccc(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)n3cc(CC4CCCCC4)nn3)nn2)c1.

What is the InChIKey of (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?

The InChIKey is XVXGXVWKBIHAAY-VRLMBGIESA-N. The full InChI is InChI=1S/C41H61N11O3/c1-30(2)20-23-54-39-19-7-6-17-37(39)32-14-10-16-36(25-32)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)/t33-,38-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 756.01 g/mol, XLogP of 5.57, 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-[[3-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexan-2-yl]-2-[4-(cyclohexylmethyl)triazol-1-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 162657179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).