(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

C28H34F3N7O2S — CID 59366795

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (PubChem CID 59366795) has the molecular formula C28H34F3N7O2S and a molecular weight of 589.69 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
• PubChem CID: 59366795
• Molecular Formula: C28H34F3N7O2S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.24
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
• SMILES: NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=S)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C28H34F3N7O2S/c29-28(30,31)20-7-5-18(6-8-20)15-24(27(41)36-21-16-19-3-1-2-4-23(19)35-17-21)37-26(40)22(34)9-10-25(39)38(13-11-32)14-12-33/h1-8,16-17,22,24H,9-15,32-34H2,(H,36,41)(H,37,40)/t22-,24+/m0/s1
• InChIKey: FDTFSIFHSJYILF-LADGPHEKSA-N
• XLogP: 2.57
• TPSA: 152.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (CID 59366795) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.

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

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=S)Nc1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?

The InChIKey is FDTFSIFHSJYILF-LADGPHEKSA-N. The full InChI is InChI=1S/C28H34F3N7O2S/c29-28(30,31)20-7-5-18(6-8-20)15-24(27(41)36-21-16-19-3-1-2-4-23(19)35-17-21)37-26(40)22(34)9-10-25(39)38(13-11-32)14-12-33/h1-8,16-17,22,24H,9-15,32-34H2,(H,36,41)(H,37,40)/t22-,24+/m0/s1.

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

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide has a molecular weight of 589.69 g/mol, XLogP of 2.57, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-1-(quinolin-3-ylamino)-1-sulfanylidene-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is sourced from PubChem (CID 59366795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).