2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C31H38N6O4 — CID 139468049

About 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139468049) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139468049
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1nc2ccccc2o1)C(=O)O
• InChI: InChI=1S/C31H38N6O4/c1-22-27(12-7-16-32-22)40-21-20-37(18-5-4-9-24-14-13-23-8-6-17-33-29(23)34-24)19-15-26(30(38)39)36-31-35-25-10-2-3-11-28(25)41-31/h2-3,7,10-14,16,26H,4-6,8-9,15,17-21H2,1H3,(H,33,34)(H,35,36)(H,38,39)
• InChIKey: LVUXXCHQGFDEKS-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 125.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139468049) is 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1nc2ccccc2o1)C(=O)O.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The InChIKey is LVUXXCHQGFDEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-22-27(12-7-16-32-22)40-21-20-37(18-5-4-9-24-14-13-23-8-6-17-33-29(23)34-24)19-15-26(30(38)39)36-31-35-25-10-2-3-11-28(25)41-31/h2-3,7,10-14,16,26H,4-6,8-9,15,17-21H2,1H3,(H,33,34)(H,35,36)(H,38,39).

What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 558.68 g/mol, XLogP of 4.94, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylamino)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139468049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).