2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid

C21H31N3O4 — CID 84565877

About 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid

2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid (PubChem CID 84565877) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid
• PubChem CID: 84565877
• Molecular Formula: C21H31N3O4
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.23
• IUPAC Name: 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid
• SMILES: CCCC(NC(=O)CCN(CC(=O)Nc1c(C)cccc1C)C1CC1)C(=O)O
• InChI: InChI=1S/C21H31N3O4/c1-4-6-17(21(27)28)22-18(25)11-12-24(16-9-10-16)13-19(26)23-20-14(2)7-5-8-15(20)3/h5,7-8,16-17H,4,6,9-13H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)
• InChIKey: VWXPYMCKYJMFCF-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid?

The IUPAC name of 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid (CID 84565877) is 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid.

What is the SMILES notation for 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid?

The canonical SMILES for 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid is CCCC(NC(=O)CCN(CC(=O)Nc1c(C)cccc1C)C1CC1)C(=O)O.

What is the InChIKey of 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid?

The InChIKey is VWXPYMCKYJMFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-6-17(21(27)28)22-18(25)11-12-24(16-9-10-16)13-19(26)23-20-14(2)7-5-8-15(20)3/h5,7-8,16-17H,4,6,9-13H2,1-3H3,(H,22,25)(H,23,26)(H,27,28).

What are the key properties of 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid?

2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid has a molecular weight of 389.50 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]pentanoic acid is sourced from PubChem (CID 84565877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).