2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide

C34H45N7O4 — CID 122696408

About 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide

2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide (PubChem CID 122696408) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide
• PubChem CID: 122696408
• Molecular Formula: C34H45N7O4
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide
• SMILES: CC1CC(N2C(=O)C(NC(=O)C(N)Cc3ccccc3)Cc3ccccc32)C(=O)N1C(CCCCN)C(=O)N1CC2CC1CN2
• InChI: InChI=1S/C34H45N7O4/c1-21-15-30(34(45)40(21)29(13-7-8-14-35)33(44)39-20-24-18-25(39)19-37-24)41-28-12-6-5-11-23(28)17-27(32(41)43)38-31(42)26(36)16-22-9-3-2-4-10-22/h2-6,9-12,21,24-27,29-30,37H,7-8,13-20,35-36H2,1H3,(H,38,42)
• InChIKey: FKHOZVHGOGTUCA-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 154.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
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 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide?

The IUPAC name of 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide (CID 122696408) is 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide.

What is the SMILES notation for 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide?

The canonical SMILES for 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide is CC1CC(N2C(=O)C(NC(=O)C(N)Cc3ccccc3)Cc3ccccc32)C(=O)N1C(CCCCN)C(=O)N1CC2CC1CN2.

What is the InChIKey of 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide?

The InChIKey is FKHOZVHGOGTUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-21-15-30(34(45)40(21)29(13-7-8-14-35)33(44)39-20-24-18-25(39)19-37-24)41-28-12-6-5-11-23(28)17-27(32(41)43)38-31(42)26(36)16-22-9-3-2-4-10-22/h2-6,9-12,21,24-27,29-30,37H,7-8,13-20,35-36H2,1H3,(H,38,42).

What are the key properties of 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide?

2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide has a molecular weight of 615.78 g/mol, XLogP of 0.69, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[1-[6-amino-1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-2-oxo-3,4-dihydroquinolin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 122696408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).