(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

C49H61Cl2N9O6 — CID 155553724

About (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

(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 (PubChem CID 155553724) has the molecular formula C49H61Cl2N9O6 and a molecular weight of 942.99 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155553724
• Molecular Formula: C49H61Cl2N9O6
• Molecular Weight: 942.99 g/mol
• Exact Mass: 941.41
• IUPAC Name: (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
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)Cc3ccc4c(c3)OCO4)nn2)ccc2ccccc12.Cl.Cl
• InChI: InChI=1S/C49H59N9O6.2ClH/c1-32(2)22-25-61-42-20-17-34-10-3-5-13-38(34)46(42)47-39-14-6-4-11-35(39)18-21-43(47)62-30-37-29-58(57-56-37)28-36(12-7-8-23-50)54-48(60)40(15-9-24-53-49(51)52)55-45(59)27-33-16-19-41-44(26-33)64-31-63-41;;/h3-6,10-11,13-14,16-21,26,29,32,36,40H,7-9,12,15,22-25,27-28,30-31,50H2,1-2H3,(H,54,60)(H,55,59)(H4,51,52,53);2*1H/t36-,40-;;/m1../s1
• InChIKey: RYQYEZHCNDFXNV-FJRUYUQZSA-N
• XLogP: 7.22
• TPSA: 216.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.99
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
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-[[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)Cc3ccc4c(c3)OCO4)nn2)ccc2ccccc12.Cl.Cl.

What is the InChIKey of (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?

The InChIKey is RYQYEZHCNDFXNV-FJRUYUQZSA-N. The full InChI is InChI=1S/C49H59N9O6.2ClH/c1-32(2)22-25-61-42-20-17-34-10-3-5-13-38(34)46(42)47-39-14-6-4-11-35(39)18-21-43(47)62-30-37-29-58(57-56-37)28-36(12-7-8-23-50)54-48(60)40(15-9-24-53-49(51)52)55-45(59)27-33-16-19-41-44(26-33)64-31-63-41;;/h3-6,10-11,13-14,16-21,26,29,32,36,40H,7-9,12,15,22-25,27-28,30-31,50H2,1-2H3,(H,54,60)(H,55,59)(H4,51,52,53);2*1H/t36-,40-;;/m1../s1.

What are the key properties of (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?

(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 has a molecular weight of 942.99 g/mol, XLogP of 7.22, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155553724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).