(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid

C36H41F3N4O6 — CID 176789540

About (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid

(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid (PubChem CID 176789540) has the molecular formula C36H41F3N4O6 and a molecular weight of 682.74 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid
• PubChem CID: 176789540
• Molecular Formula: C36H41F3N4O6
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.30
• IUPAC Name: (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)cc2c1C(=O)N(C)C2=O
• InChI: InChI=1S/C36H41F3N4O6/c1-19(2)13-28(43-18-22(11-12-41(5)6)26(16-29(43)44)36(37,38)39)33(47)40-27(17-30(45)46)23-14-24(31-20(3)9-8-10-21(31)4)32-25(15-23)34(48)42(7)35(32)49/h8-10,14-16,18-19,27-28H,11-13,17H2,1-7H3,(H,40,47)(H,45,46)/t27-,28-/m0/s1
• InChIKey: GXKMTXRSGNALCG-NSOVKSMOSA-N
• XLogP: 5.40
• TPSA: 129.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid (CID 176789540) is (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid is Cc1cccc(C)c1-c1cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)cc2c1C(=O)N(C)C2=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid?

The InChIKey is GXKMTXRSGNALCG-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H41F3N4O6/c1-19(2)13-28(43-18-22(11-12-41(5)6)26(16-29(43)44)36(37,38)39)33(47)40-27(17-30(45)46)23-14-24(31-20(3)9-8-10-21(31)4)32-25(15-23)34(48)42(7)35(32)49/h8-10,14-16,18-19,27-28H,11-13,17H2,1-7H3,(H,40,47)(H,45,46)/t27-,28-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid?

(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid has a molecular weight of 682.74 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid is sourced from PubChem (CID 176789540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).