3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid

C28H28F3N3O5 — CID 68750070

About 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid

3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 68750070) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• PubChem CID: 68750070
• Molecular Formula: C28H28F3N3O5
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.20
• IUPAC Name: 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• SMILES: CCC(C)C(NC(=O)C(=O)c1ccccc1)C(=O)NC1(C(=O)O)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
• InChI: InChI=1S/C28H28F3N3O5/c1-3-15(2)21(33-25(37)23(35)16-8-5-4-6-9-16)24(36)34-27(26(38)39)13-12-20-18(14-27)17-10-7-11-19(22(17)32-20)28(29,30)31/h4-11,15,21,32H,3,12-14H2,1-2H3,(H,33,37)(H,34,36)(H,38,39)
• InChIKey: MKAPLRMNHNKRNZ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 128.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The IUPAC name of 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (CID 68750070) is 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid.

What is the SMILES notation for 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The canonical SMILES for 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is CCC(C)C(NC(=O)C(=O)c1ccccc1)C(=O)NC1(C(=O)O)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.

What is the InChIKey of 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The InChIKey is MKAPLRMNHNKRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c1-3-15(2)21(33-25(37)23(35)16-8-5-4-6-9-16)24(36)34-27(26(38)39)13-12-20-18(14-27)17-10-7-11-19(22(17)32-20)28(29,30)31/h4-11,15,21,32H,3,12-14H2,1-2H3,(H,33,37)(H,34,36)(H,38,39).

What are the key properties of 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 543.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methyl-2-[(2-oxo-2-phenylacetyl)amino]pentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 68750070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).