N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-phenylacetamide

C42H47N5O3 — CID 155565525

About N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-phenylacetamide

N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-phenylacetamide (PubChem CID 155565525) has the molecular formula C42H47N5O3 and a molecular weight of 669.87 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]-2-phenylacetamide.

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]-2-phenylacetamide
• PubChem CID: 155565525
• Molecular Formula: C42H47N5O3
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.37
• 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]-2-phenylacetamide
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)Cc3ccccc3)nn2)ccc2ccccc12
• InChI: InChI=1S/C42H47N5O3/c1-30(2)23-25-49-38-21-19-32-14-6-8-17-36(32)41(38)42-37-18-9-7-15-33(37)20-22-39(42)50-29-35-28-47(46-45-35)27-34(16-10-11-24-43)44-40(48)26-31-12-4-3-5-13-31/h3-9,12-15,17-22,28,30,34H,10-11,16,23-27,29,43H2,1-2H3,(H,44,48)/t34-/m1/s1
• InChIKey: AGBYJJJXXOCBQO-UUWRZZSWSA-N
• XLogP: 8.11
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	8.11
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]-2-phenylacetamide?

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]-2-phenylacetamide (CID 155565525) is N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-phenylacetamide.

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]-2-phenylacetamide?

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]-2-phenylacetamide is CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)Cc3ccccc3)nn2)ccc2ccccc12.

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]-2-phenylacetamide?

The InChIKey is AGBYJJJXXOCBQO-UUWRZZSWSA-N. The full InChI is InChI=1S/C42H47N5O3/c1-30(2)23-25-49-38-21-19-32-14-6-8-17-36(32)41(38)42-37-18-9-7-15-33(37)20-22-39(42)50-29-35-28-47(46-45-35)27-34(16-10-11-24-43)44-40(48)26-31-12-4-3-5-13-31/h3-9,12-15,17-22,28,30,34H,10-11,16,23-27,29,43H2,1-2H3,(H,44,48)/t34-/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]-2-phenylacetamide?

N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-phenylacetamide has a molecular weight of 669.87 g/mol, XLogP of 8.11, 17 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]-2-phenylacetamide is sourced from PubChem (CID 155565525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).