2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide

C28H36F3N7O3S — CID 143988467

About 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide

2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide (PubChem CID 143988467) has the molecular formula C28H36F3N7O3S and a molecular weight of 607.70 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide.

Molecular Properties

• Compound Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide
• PubChem CID: 143988467
• Molecular Formula: C28H36F3N7O3S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.26
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide
• SMILES: CC(NC(=O)C(N)CC(=O)N(CCN)CCN)C(S)c1ccc(C(F)(F)F)cc1.O=CNc1ccc2ncccc2c1
• InChI: InChI=1S/C18H28F3N5O2S.C10H8N2O/c1-11(16(29)12-2-4-13(5-3-12)18(19,20)21)25-17(28)14(24)10-15(27)26(8-6-22)9-7-23;13-7-12-9-3-4-10-8(6-9)2-1-5-11-10/h2-5,11,14,16,29H,6-10,22-24H2,1H3,(H,25,28);1-7H,(H,12,13)
• InChIKey: OKTXBCAPRDSVEU-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 169.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide?

The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide (CID 143988467) is 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide.

What is the SMILES notation for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide?

The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide is CC(NC(=O)C(N)CC(=O)N(CCN)CCN)C(S)c1ccc(C(F)(F)F)cc1.O=CNc1ccc2ncccc2c1.

What is the InChIKey of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide?

The InChIKey is OKTXBCAPRDSVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2S.C10H8N2O/c1-11(16(29)12-2-4-13(5-3-12)18(19,20)21)25-17(28)14(24)10-15(27)26(8-6-22)9-7-23;13-7-12-9-3-4-10-8(6-9)2-1-5-11-10/h2-5,11,14,16,29H,6-10,22-24H2,1H3,(H,25,28);1-7H,(H,12,13).

What are the key properties of 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide?

2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide has a molecular weight of 607.70 g/mol, XLogP of 2.45, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N',N'-bis(2-aminoethyl)-N-[1-sulfanyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;N-quinolin-6-ylformamide is sourced from PubChem (CID 143988467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).