(2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide

C27H34F3N7O2 — CID 46223454

About (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide

(2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide (PubChem CID 46223454) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide
• PubChem CID: 46223454
• Molecular Formula: C27H34F3N7O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.27
• IUPAC Name: (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide
• SMILES: NCCC(N)(CCN)C[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C27H34F3N7O2/c28-27(29,30)19-7-5-17(6-8-19)13-23(37-24(38)21(33)15-26(34,9-11-31)10-12-32)25(39)36-20-14-18-3-1-2-4-22(18)35-16-20/h1-8,14,16,21,23H,9-13,15,31-34H2,(H,36,39)(H,37,38)/t21-,23+/m0/s1
• InChIKey: PINBSJZGPVFAON-JTHBVZDNSA-N
• XLogP: 2.03
• TPSA: 175.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide?

The IUPAC name of (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide (CID 46223454) is (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide is NCCC(N)(CCN)C[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide?

The InChIKey is PINBSJZGPVFAON-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c28-27(29,30)19-7-5-17(6-8-19)13-23(37-24(38)21(33)15-26(34,9-11-31)10-12-32)25(39)36-20-14-18-3-1-2-4-22(18)35-16-20/h1-8,14,16,21,23H,9-13,15,31-34H2,(H,36,39)(H,37,38)/t21-,23+/m0/s1.

What are the key properties of (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide?

(2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide has a molecular weight of 545.61 g/mol, XLogP of 2.03, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide is sourced from PubChem (CID 46223454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).