N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H35F3N4O3 — CID 154452790

About N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 154452790) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 154452790
• Molecular Formula: C27H35F3N4O3
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.27
• IUPAC Name: N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(CCNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
• InChI: InChI=1S/C27H35F3N4O3/c1-17-9-10-19(18(2)13-17)11-12-31-15-22(25(37)34-26(3,4)5)33-23(35)16-32-24(36)20-7-6-8-21(14-20)27(28,29)30/h6-10,13-14,22,31H,11-12,15-16H2,1-5H3,(H,32,36)(H,33,35)(H,34,37)/t22-/m1/s1
• InChIKey: BEVPGZSOKZYPLD-JOCHJYFZSA-N
• XLogP: 3.28
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 154452790) is N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CCNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1.

What is the InChIKey of N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is BEVPGZSOKZYPLD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-17-9-10-19(18(2)13-17)11-12-31-15-22(25(37)34-26(3,4)5)33-23(35)16-32-24(36)20-7-6-8-21(14-20)27(28,29)30/h6-10,13-14,22,31H,11-12,15-16H2,1-5H3,(H,32,36)(H,33,35)(H,34,37)/t22-/m1/s1.

What are the key properties of N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 520.60 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R)-1-(tert-butylamino)-3-[2-(2,4-dimethylphenyl)ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154452790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).