2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde

C35H40N8O3 — CID 123278980

About 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde

2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (PubChem CID 123278980) has the molecular formula C35H40N8O3 and a molecular weight of 620.76 g/mol. Its IUPAC name is 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
• PubChem CID: 123278980
• Molecular Formula: C35H40N8O3
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.32
• IUPAC Name: 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
• SMILES: CC(C)C(N)C(=O)N1CCCC1c1ncc(C2=CC3=C(CC2)c2cc4cc(-c5cnc(C6CCCN6C=O)[nH]5)ccc4n2CO3)[nH]1
• InChI: InChI=1S/C35H40N8O3/c1-20(2)32(36)35(45)42-12-4-6-29(42)34-38-17-26(40-34)22-7-9-24-30-14-23-13-21(8-10-27(23)43(30)19-46-31(24)15-22)25-16-37-33(39-25)28-5-3-11-41(28)18-44/h8,10,13-18,20,28-29,32H,3-7,9,11-12,19,36H2,1-2H3,(H,37,39)(H,38,40)
• InChIKey: BWWBINCIVPYNQT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

The IUPAC name of 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde (CID 123278980) is 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is CC(C)C(N)C(=O)N1CCCC1c1ncc(C2=CC3=C(CC2)c2cc4cc(-c5cnc(C6CCCN6C=O)[nH]5)ccc4n2CO3)[nH]1.

What is the InChIKey of 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

The InChIKey is BWWBINCIVPYNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O3/c1-20(2)32(36)35(45)42-12-4-6-29(42)34-38-17-26(40-34)22-7-9-24-30-14-23-13-21(8-10-27(23)43(30)19-46-31(24)15-22)25-16-37-33(39-25)28-5-3-11-41(28)18-44/h8,10,13-18,20,28-29,32H,3-7,9,11-12,19,36H2,1-2H3,(H,37,39)(H,38,40).

What are the key properties of 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde?

2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde has a molecular weight of 620.76 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 123278980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).