(2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide

C29H39F3N6O4 — CID 143988198

About (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide

(2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide (PubChem CID 143988198) has the molecular formula C29H39F3N6O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide
• PubChem CID: 143988198
• Molecular Formula: C29H39F3N6O4
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.30
• IUPAC Name: (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide
• SMILES: C[C@@H](CC(=O)N(CCN)CCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCNC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H39F3N6O4/c1-20(19-25(39)38(17-13-33)18-14-34)26(40)37-24(12-7-21-5-3-2-4-6-21)28(42)36-16-15-35-27(41)22-8-10-23(11-9-22)29(30,31)32/h2-6,8-11,20,24H,7,12-19,33-34H2,1H3,(H,35,41)(H,36,42)(H,37,40)/t20-,24-/m0/s1
• InChIKey: DCHJAAWIPCIHGY-RDPSFJRHSA-N
• XLogP: 1.44
• TPSA: 159.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide?

The IUPAC name of (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide (CID 143988198) is (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide.

What is the SMILES notation for (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide?

The canonical SMILES for (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide is C[C@@H](CC(=O)N(CCN)CCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCNC(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide?

The InChIKey is DCHJAAWIPCIHGY-RDPSFJRHSA-N. The full InChI is InChI=1S/C29H39F3N6O4/c1-20(19-25(39)38(17-13-33)18-14-34)26(40)37-24(12-7-21-5-3-2-4-6-21)28(42)36-16-15-35-27(41)22-8-10-23(11-9-22)29(30,31)32/h2-6,8-11,20,24H,7,12-19,33-34H2,1H3,(H,35,41)(H,36,42)(H,37,40)/t20-,24-/m0/s1.

What are the key properties of (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide?

(2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide has a molecular weight of 592.66 g/mol, XLogP of 1.44, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N',N'-bis(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-4-phenyl-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethylamino]butan-2-yl]butanediamide is sourced from PubChem (CID 143988198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).