N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

C33H38N6O4 — CID 16662680

About N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (PubChem CID 16662680) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
• PubChem CID: 16662680
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
• SMILES: CCONC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
• InChI: InChI=1S/C33H38N6O4/c1-4-43-39-33(41)34-16-8-7-11-29(32-35-20-30(38-32)24-13-12-22-9-5-6-10-23(22)17-24)37-31(40)19-26-21(2)36-28-15-14-25(42-3)18-27(26)28/h5-6,9-10,12-15,17-18,20,29,36H,4,7-8,11,16,19H2,1-3H3,(H,35,38)(H,37,40)(H2,34,39,41)/t29-/m0/s1
• InChIKey: XUIADUKELZACCO-LJAQVGFWSA-N
• XLogP: 5.85
• TPSA: 133.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (CID 16662680) is N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is CCONC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.

What is the InChIKey of N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

The InChIKey is XUIADUKELZACCO-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-4-43-39-33(41)34-16-8-7-11-29(32-35-20-30(38-32)24-13-12-22-9-5-6-10-23(22)17-24)37-31(40)19-26-21(2)36-28-15-14-25(42-3)18-27(26)28/h5-6,9-10,12-15,17-18,20,29,36H,4,7-8,11,16,19H2,1-3H3,(H,35,38)(H,37,40)(H2,34,39,41)/t29-/m0/s1.

What are the key properties of N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 582.71 g/mol, XLogP of 5.85, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-(ethoxycarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 16662680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).