2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid

C23H26N4O4 — CID 175199043

About 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid

2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid (PubChem CID 175199043) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid
• PubChem CID: 175199043
• Molecular Formula: C23H26N4O4
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.20
• IUPAC Name: 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid
• SMILES: O=C(NC(C(=O)O)c1ccccc1)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C23H26N4O4/c28-19(13-18-9-8-16-7-4-11-24-21(16)25-18)27-12-10-17(14-27)22(29)26-20(23(30)31)15-5-2-1-3-6-15/h1-3,5-6,8-9,17,20H,4,7,10-14H2,(H,24,25)(H,26,29)(H,30,31)
• InChIKey: HKBFKKLEWLTYSK-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid (CID 175199043) is 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid is O=C(NC(C(=O)O)c1ccccc1)C1CCN(C(=O)Cc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid?

The InChIKey is HKBFKKLEWLTYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-19(13-18-9-8-16-7-4-11-24-21(16)25-18)27-12-10-17(14-27)22(29)26-20(23(30)31)15-5-2-1-3-6-15/h1-3,5-6,8-9,17,20H,4,7,10-14H2,(H,24,25)(H,26,29)(H,30,31).

What are the key properties of 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid?

2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid has a molecular weight of 422.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-2-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]pyrrolidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 175199043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).