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

C41H45N5O3 — CID 155539008

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

N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide (PubChem CID 155539008) has the molecular formula C41H45N5O3 and a molecular weight of 655.84 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]benzamide.

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]benzamide
• PubChem CID: 155539008
• Molecular Formula: C41H45N5O3
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.35
• 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]benzamide
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccccc3)nn2)ccc2ccccc12
• InChI: InChI=1S/C41H45N5O3/c1-29(2)23-25-48-37-21-19-30-12-6-8-17-35(30)39(37)40-36-18-9-7-13-31(36)20-22-38(40)49-28-34-27-46(45-44-34)26-33(16-10-11-24-42)43-41(47)32-14-4-3-5-15-32/h3-9,12-15,17-22,27,29,33H,10-11,16,23-26,28,42H2,1-2H3,(H,43,47)/t33-/m1/s1
• InChIKey: JYXRKXSXXIAVQT-MGBGTMOVSA-N
• XLogP: 8.18
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	8.18
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]benzamide?

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]benzamide (CID 155539008) is N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide.

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]benzamide?

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]benzamide is CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccccc3)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]benzamide?

The InChIKey is JYXRKXSXXIAVQT-MGBGTMOVSA-N. The full InChI is InChI=1S/C41H45N5O3/c1-29(2)23-25-48-37-21-19-30-12-6-8-17-35(30)39(37)40-36-18-9-7-13-31(36)20-22-38(40)49-28-34-27-46(45-44-34)26-33(16-10-11-24-42)43-41(47)32-14-4-3-5-15-32/h3-9,12-15,17-22,27,29,33H,10-11,16,23-26,28,42H2,1-2H3,(H,43,47)/t33-/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]benzamide?

N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]benzamide has a molecular weight of 655.84 g/mol, XLogP of 8.18, 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]benzamide is sourced from PubChem (CID 155539008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).