2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

C28H37N5O4 — CID 154948257

About 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (PubChem CID 154948257) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
• PubChem CID: 154948257
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
• SMILES: O=C(O)C(CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1c1ccccc1
• InChI: InChI=1S/C28H37N5O4/c34-27(25-9-5-15-33(25)22-7-2-1-3-8-22)31-24(28(35)36)12-16-32-18-23(19-32)37-17-13-21-11-10-20-6-4-14-29-26(20)30-21/h1-3,7-8,10-11,23-25H,4-6,9,12-19H2,(H,29,30)(H,31,34)(H,35,36)/t24?,25-/m0/s1
• InChIKey: CSONQPSMTWVFIS-BBMPLOMVSA-N
• XLogP: 2.31
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

The IUPAC name of 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (CID 154948257) is 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.

What is the SMILES notation for 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

The canonical SMILES for 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is O=C(O)C(CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1c1ccccc1.

What is the InChIKey of 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

The InChIKey is CSONQPSMTWVFIS-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H37N5O4/c34-27(25-9-5-15-33(25)22-7-2-1-3-8-22)31-24(28(35)36)12-16-32-18-23(19-32)37-17-13-21-11-10-20-6-4-14-29-26(20)30-21/h1-3,7-8,10-11,23-25H,4-6,9,12-19H2,(H,29,30)(H,31,34)(H,35,36)/t24?,25-/m0/s1.

What are the key properties of 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid has a molecular weight of 507.64 g/mol, XLogP of 2.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-phenylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is sourced from PubChem (CID 154948257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).