4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid

C23H26FN5O7 — CID 69491964

About 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid

4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 69491964) has the molecular formula C23H26FN5O7 and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 69491964
• Molecular Formula: C23H26FN5O7
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.18
• IUPAC Name: 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
• SMILES: O=C(COC1CC(CNc2ccccn2)N(C(=O)O)C1)NCC(NC(=O)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C23H26FN5O7/c24-17-6-2-1-5-16(17)21(31)28-18(22(32)33)11-27-20(30)13-36-15-9-14(29(12-15)23(34)35)10-26-19-7-3-4-8-25-19/h1-8,14-15,18H,9-13H2,(H,25,26)(H,27,30)(H,28,31)(H,32,33)(H,34,35)
• InChIKey: KOZSDFBTUUQPMX-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid (CID 69491964) is 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid is O=C(COC1CC(CNc2ccccn2)N(C(=O)O)C1)NCC(NC(=O)c1ccccc1F)C(=O)O.

What is the InChIKey of 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?

The InChIKey is KOZSDFBTUUQPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O7/c24-17-6-2-1-5-16(17)21(31)28-18(22(32)33)11-27-20(30)13-36-15-9-14(29(12-15)23(34)35)10-26-19-7-3-4-8-25-19/h1-8,14-15,18H,9-13H2,(H,25,26)(H,27,30)(H,28,31)(H,32,33)(H,34,35).

What are the key properties of 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?

4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 503.49 g/mol, XLogP of 0.77, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-carboxy-2-[(2-fluorobenzoyl)amino]ethyl]amino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69491964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).