4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide

C29H36F3N7O3 — CID 91247146

About 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide

4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide (PubChem CID 91247146) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide.

Molecular Properties

• Compound Name: 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide
• PubChem CID: 91247146
• Molecular Formula: C29H36F3N7O3
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.28
• IUPAC Name: 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide
• SMILES: NCCN(CCN)C(=O)CCC(N)(C=O)CNC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C29H36F3N7O3/c30-29(31,32)22-7-5-20(6-8-22)15-25(27(42)38-23-16-21-3-1-2-4-24(21)36-17-23)37-18-28(35,19-40)10-9-26(41)39(13-11-33)14-12-34/h1-8,16-17,19,25,37H,9-15,18,33-35H2,(H,38,42)
• InChIKey: BIIJAGNUZBQJRR-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 169.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide?

The IUPAC name of 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide (CID 91247146) is 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide.

What is the SMILES notation for 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide?

The canonical SMILES for 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide is NCCN(CCN)C(=O)CCC(N)(C=O)CNC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide?

The InChIKey is BIIJAGNUZBQJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O3/c30-29(31,32)22-7-5-20(6-8-22)15-25(27(42)38-23-16-21-3-1-2-4-24(21)36-17-23)37-18-28(35,19-40)10-9-26(41)39(13-11-33)14-12-34/h1-8,16-17,19,25,37H,9-15,18,33-35H2,(H,38,42).

What are the key properties of 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide?

4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide has a molecular weight of 587.65 g/mol, XLogP of 1.82, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide is sourced from PubChem (CID 91247146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).