(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

C50H63Cl2N11O3 — CID 155568996

About (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

(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 (PubChem CID 155568996) has the molecular formula C50H63Cl2N11O3 and a molecular weight of 937.03 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155568996
• Molecular Formula: C50H63Cl2N11O3
• Molecular Weight: 937.03 g/mol
• Exact Mass: 935.45
• IUPAC Name: (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
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C(CCCN=C(N)N)C(=O)N[C@H](CCCCN)Cn3cc(CCc4ccccc4)nn3)nn2)ccc2ccccc12.Cl.Cl
• InChI: InChI=1S/C50H61N11O3.2ClH/c1-35(2)27-30-63-45-25-22-37-15-6-8-18-42(37)47(45)48-43-19-9-7-16-38(43)23-26-46(48)64-34-41-33-61(59-57-41)44(20-12-29-54-50(52)53)49(62)55-39(17-10-11-28-51)31-60-32-40(56-58-60)24-21-36-13-4-3-5-14-36;;/h3-9,13-16,18-19,22-23,25-26,32-33,35,39,44H,10-12,17,20-21,24,27-31,34,51H2,1-2H3,(H,55,62)(H4,52,53,54);2*1H/t39-,44?;;/m1../s1
• InChIKey: XTCJYURYPCFCQZ-ROWJEWOLSA-N
• XLogP: 8.38
• TPSA: 199.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.03
LogP ≤ 5	8.38
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-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C(CCCN=C(N)N)C(=O)N[C@H](CCCCN)Cn3cc(CCc4ccccc4)nn3)nn2)ccc2ccccc12.Cl.Cl.

What is the InChIKey of (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?

The InChIKey is XTCJYURYPCFCQZ-ROWJEWOLSA-N. The full InChI is InChI=1S/C50H61N11O3.2ClH/c1-35(2)27-30-63-45-25-22-37-15-6-8-18-42(37)47(45)48-43-19-9-7-16-38(43)23-26-46(48)64-34-41-33-61(59-57-41)44(20-12-29-54-50(52)53)49(62)55-39(17-10-11-28-51)31-60-32-40(56-58-60)24-21-36-13-4-3-5-14-36;;/h3-9,13-16,18-19,22-23,25-26,32-33,35,39,44H,10-12,17,20-21,24,27-31,34,51H2,1-2H3,(H,55,62)(H4,52,53,54);2*1H/t39-,44?;;/m1../s1.

What are the key properties of (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?

(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 has a molecular weight of 937.03 g/mol, XLogP of 8.38, 24 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-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 is sourced from PubChem (CID 155568996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).