(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide

C115H139F9N24O13 — CID 158133946

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide (PubChem CID 158133946) has the molecular formula C115H139F9N24O13 and a molecular weight of 2236.51 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide
• PubChem CID: 158133946
• Molecular Formula: C115H139F9N24O13
• Molecular Weight: 2236.51 g/mol
• Exact Mass: 2235.08
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide
• SMILES: NCCN(CCN)C(=O)CC[C@H](N)C(=O)N/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](C(=O)Cc1cnc2ccccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1.NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1
• InChI: InChI=1S/C29H35F3N6O4.C29H35F3N6O3.C29H33F3N6O3.C28H36N6O3/c30-29(31,32)21-7-5-19(6-8-21)27(41)26(24(39)16-18-15-20-3-1-2-4-23(20)36-17-18)37-28(42)22(35)9-10-25(40)38(13-11-33)14-12-34;2*30-29(31,32)22-7-5-19(6-8-22)16-25(26(39)17-20-15-21-3-1-2-4-24(21)36-18-20)37-28(41)23(35)9-10-27(40)38(13-11-33)14-12-34;29-12-14-34(15-13-30)27(36)18-23(31)28(37)33-25(11-10-20-6-2-1-3-7-20)26(35)17-21-16-22-8-4-5-9-24(22)32-19-21/h1-8,15,17,22,26-27,41H,9-14,16,33-35H2,(H,37,42);1-8,15,18,23,25H,9-14,16-17,33-35H2,(H,37,41);1-8,15-16,18,23H,9-14,17,33-35H2,(H,37,41);1-9,16,19,23,25H,10-15,17-18,29-31H2,(H,33,37)/b;;25-16+;/t22-,26+,27+;23-,25+;23-;23-,25-/m0000/s1
• InChIKey: FTCQULXTTPAIFN-AAKPKXKFSA-N
• XLogP: 6.69
• TPSA: 649.95 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 55
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2236.51
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide (CID 158133946) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide is NCCN(CCN)C(=O)CC[C@H](N)C(=O)N/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](C(=O)Cc1cnc2ccccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1.NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide?

The InChIKey is FTCQULXTTPAIFN-AAKPKXKFSA-N. The full InChI is InChI=1S/C29H35F3N6O4.C29H35F3N6O3.C29H33F3N6O3.C28H36N6O3/c30-29(31,32)21-7-5-19(6-8-21)27(41)26(24(39)16-18-15-20-3-1-2-4-23(20)36-17-18)37-28(42)22(35)9-10-25(40)38(13-11-33)14-12-34;2*30-29(31,32)22-7-5-19(6-8-22)16-25(26(39)17-20-15-21-3-1-2-4-24(21)36-18-20)37-28(41)23(35)9-10-27(40)38(13-11-33)14-12-34;29-12-14-34(15-13-30)27(36)18-23(31)28(37)33-25(11-10-20-6-2-1-3-7-20)26(35)17-21-16-22-8-4-5-9-24(22)32-19-21/h1-8,15,17,22,26-27,41H,9-14,16,33-35H2,(H,37,42);1-8,15,18,23,25H,9-14,16-17,33-35H2,(H,37,41);1-8,15-16,18,23H,9-14,17,33-35H2,(H,37,41);1-9,16,19,23,25H,10-15,17-18,29-31H2,(H,33,37)/b;;25-16+;/t22-,26+,27+;23-,25+;23-;23-,25-/m0000/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide has a molecular weight of 2236.51 g/mol, XLogP of 6.69, 55 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(1R,2S)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]pentanediamide is sourced from PubChem (CID 158133946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).