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

C27H36N6O4 — CID 146209121

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

(2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (PubChem CID 146209121) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-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: (2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
• PubChem CID: 146209121
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: (2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
• SMILES: O=C(N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O)[C@H]1CCN(c2ccccn2)C1
• InChI: InChI=1S/C27H36N6O4/c34-26(20-8-14-33(16-20)24-5-1-2-11-28-24)31-23(27(35)36)9-13-32-17-22(18-32)37-15-10-21-7-6-19-4-3-12-29-25(19)30-21/h1-2,5-7,11,20,22-23H,3-4,8-10,12-18H2,(H,29,30)(H,31,34)(H,35,36)/t20-,23-/m0/s1
• InChIKey: VMHNOKPGTZZREG-REWPJTCUSA-N
• XLogP: 1.56
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-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 (2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (CID 146209121) is (2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-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 (2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-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 (2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O)[C@H]1CCN(c2ccccn2)C1.

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

The InChIKey is VMHNOKPGTZZREG-REWPJTCUSA-N. The full InChI is InChI=1S/C27H36N6O4/c34-26(20-8-14-33(16-20)24-5-1-2-11-28-24)31-23(27(35)36)9-13-32-17-22(18-32)37-15-10-21-7-6-19-4-3-12-29-25(19)30-21/h1-2,5-7,11,20,22-23H,3-4,8-10,12-18H2,(H,29,30)(H,31,34)(H,35,36)/t20-,23-/m0/s1.

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

(2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-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 508.62 g/mol, XLogP of 1.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-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 146209121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).