2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C25H32F3N5O3 — CID 69318828

About 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 69318828) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 69318828
• Molecular Formula: C25H32F3N5O3
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.25
• IUPAC Name: 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• SMILES: CCNC(=O)[C@](C)(CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
• InChI: InChI=1S/C25H32F3N5O3/c1-5-31-23(36)24(4,14-30-12-17-7-6-15(2)10-16(17)3)33-21(34)13-32-22(35)19-11-18(25(26,27)28)8-9-20(19)29/h6-11,30H,5,12-14,29H2,1-4H3,(H,31,36)(H,32,35)(H,33,34)/t24-/m0/s1
• InChIKey: RLTNOZZAGHNSAI-DEOSSOPVSA-N
• XLogP: 2.44
• TPSA: 125.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 69318828) is 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCNC(=O)[C@](C)(CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N.

What is the InChIKey of 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The InChIKey is RLTNOZZAGHNSAI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-5-31-23(36)24(4,14-30-12-17-7-6-15(2)10-16(17)3)33-21(34)13-32-22(35)19-11-18(25(26,27)28)8-9-20(19)29/h6-11,30H,5,12-14,29H2,1-4H3,(H,31,36)(H,32,35)(H,33,34)/t24-/m0/s1.

What are the key properties of 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 507.56 g/mol, XLogP of 2.44, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 69318828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).