2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

C28H33F3N8O4 — CID 91441174

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (PubChem CID 91441174) has the molecular formula C28H33F3N8O4 and a molecular weight of 602.62 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

Molecular Properties

• Compound Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
• PubChem CID: 91441174
• Molecular Formula: C28H33F3N8O4
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.26
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
• SMILES: NCCN(CCN)C(=O)CC(N)C(=O)NC(C(=O)Nc1cnc2ccccc2c1)C(=NCO)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H33F3N8O4/c29-28(30,31)19-7-5-17(6-8-19)24(36-16-40)25(27(43)37-20-13-18-3-1-2-4-22(18)35-15-20)38-26(42)21(34)14-23(41)39(11-9-32)12-10-33/h1-8,13,15,21,25,40H,9-12,14,16,32-34H2,(H,37,43)(H,38,42)
• InChIKey: RRDXAFWTPCJXSK-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 202.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide (CID 91441174) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide.

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

The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is NCCN(CCN)C(=O)CC(N)C(=O)NC(C(=O)Nc1cnc2ccccc2c1)C(=NCO)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is RRDXAFWTPCJXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O4/c29-28(30,31)19-7-5-17(6-8-19)24(36-16-40)25(27(43)37-20-13-18-3-1-2-4-22(18)35-15-20)38-26(42)21(34)14-23(41)39(11-9-32)12-10-33/h1-8,13,15,21,25,40H,9-12,14,16,32-34H2,(H,37,43)(H,38,42).

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

2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide has a molecular weight of 602.62 g/mol, XLogP of 0.58, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide is sourced from PubChem (CID 91441174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).