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

C₄₅H₄₈ClN₅O₃ — CID 155553125

About 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

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 (PubChem CID 155553125) has the molecular formula C₄₅H₄₈ClN₅O₃ and a molecular weight of 742.36 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155553125
• Molecular Formula: C₄₅H₄₈ClN₅O₃
• Molecular Weight: 742.36 g/mol
• Exact Mass: 741.34
• IUPAC Name: 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
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccc4ccccc4c3)nn2)ccc2ccccc12.Cl
• InChI: InChI=1S/C45H47N5O3.ClH/c1-31(2)24-26-52-41-22-20-33-12-5-7-16-39(33)43(41)44-40-17-8-6-13-34(40)21-23-42(44)53-30-38-29-50(49-48-38)28-37(15-9-10-25-46)47-45(51)36-19-18-32-11-3-4-14-35(32)27-36;/h3-8,11-14,16-23,27,29,31,37H,9-10,15,24-26,28,30,46H2,1-2H3,(H,47,51);1H/t37-;/m1./s1
• InChIKey: UODIHWCIZIONKO-GKEJWYBXSA-N
• XLogP: 9.76
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.36
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccc4ccccc4c3)nn2)ccc2ccccc12.Cl.

What is the InChIKey of 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?

The InChIKey is UODIHWCIZIONKO-GKEJWYBXSA-N. The full InChI is InChI=1S/C45H47N5O3.ClH/c1-31(2)24-26-52-41-22-20-33-12-5-7-16-39(33)43(41)44-40-17-8-6-13-34(40)21-23-42(44)53-30-38-29-50(49-48-38)28-37(15-9-10-25-46)47-45(51)36-19-18-32-11-3-4-14-35(32)27-36;/h3-8,11-14,16-23,27,29,31,37H,9-10,15,24-26,28,30,46H2,1-2H3,(H,47,51);1H/t37-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 742.36 g/mol, XLogP of 9.76, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155553125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155553125 — identifiers, structure, computed properties (public domain)

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