2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C27H37N3O8 — CID 69383377

About 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 69383377) has the molecular formula C27H37N3O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 69383377
• Molecular Formula: C27H37N3O8
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: COCCn1ccc(C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)c(OCc2ccccc2)c1=O
• InChI: InChI=1S/C27H37N3O8/c1-27(2,3)38-26(35)28-14-9-8-12-21(25(33)34)29-23(31)20-13-15-30(16-17-36-4)24(32)22(20)37-18-19-10-6-5-7-11-19/h5-7,10-11,13,15,21H,8-9,12,14,16-18H2,1-4H3,(H,28,35)(H,29,31)(H,33,34)
• InChIKey: BVWJKZBWNDZKQB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 145.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 69383377) is 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is COCCn1ccc(C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O)c(OCc2ccccc2)c1=O.

What is the InChIKey of 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is BVWJKZBWNDZKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O8/c1-27(2,3)38-26(35)28-14-9-8-12-21(25(33)34)29-23(31)20-13-15-30(16-17-36-4)24(32)22(20)37-18-19-10-6-5-7-11-19/h5-7,10-11,13,15,21H,8-9,12,14,16-18H2,1-4H3,(H,28,35)(H,29,31)(H,33,34).

What are the key properties of 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 531.61 g/mol, XLogP of 2.95, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 69383377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).