[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium

C32H49N8O2+ — CID 159239820

About [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium

[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium (PubChem CID 159239820) has the molecular formula C32H49N8O2+ and a molecular weight of 577.80 g/mol. Its IUPAC name is [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium.

Molecular Properties

• Compound Name: [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium
• PubChem CID: 159239820
• Molecular Formula: C32H49N8O2+
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.40
• IUPAC Name: [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium
• SMILES: C[N+](CCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1)(C(CN)CN)C(CN)CN
• InChI: InChI=1S/C32H48N8O2/c1-40(26(18-33)19-34,27(20-35)21-36)15-7-11-28(37)32(42)39-30(14-13-23-8-3-2-4-9-23)31(41)17-24-16-25-10-5-6-12-29(25)38-22-24/h2-6,8-10,12,16,22,26-28,30H,7,11,13-15,17-21,33-37H2,1H3/p+1/t28-,30-/m0/s1
• InChIKey: BDKJMBKRVRGUEM-JDXGNMNLSA-O
• XLogP: 0.59
• TPSA: 189.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.80
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium?

The IUPAC name of [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium (CID 159239820) is [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium.

What is the SMILES notation for [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium?

The canonical SMILES for [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium is C[N+](CCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1)(C(CN)CN)C(CN)CN.

What is the InChIKey of [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium?

The InChIKey is BDKJMBKRVRGUEM-JDXGNMNLSA-O. The full InChI is InChI=1S/C32H48N8O2/c1-40(26(18-33)19-34,27(20-35)21-36)15-7-11-28(37)32(42)39-30(14-13-23-8-3-2-4-9-23)31(41)17-24-16-25-10-5-6-12-29(25)38-22-24/h2-6,8-10,12,16,22,26-28,30H,7,11,13-15,17-21,33-37H2,1H3/p+1/t28-,30-/m0/s1.

What are the key properties of [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium?

[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium has a molecular weight of 577.80 g/mol, XLogP of 0.59, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium is sourced from PubChem (CID 159239820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).