2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid

C31H28N6O11 — CID 135132054

About 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid

2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid (PubChem CID 135132054) has the molecular formula C31H28N6O11 and a molecular weight of 660.60 g/mol. Its IUPAC name is 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid
• PubChem CID: 135132054
• Molecular Formula: C31H28N6O11
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.18
• IUPAC Name: 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OCc4ccccc4)n3)c(OC(C)C)n2)c(OCC(=O)O)n1
• InChI: InChI=1S/C31H28N6O11/c1-17(2)48-29-22(33-27(41)20-13-14-24(37(43)44)30(35-20)46-15-18-7-5-4-6-8-18)10-9-19(34-29)26(40)32-21-11-12-23(31(42)45-3)36-28(21)47-16-25(38)39/h4-14,17H,15-16H2,1-3H3,(H,32,40)(H,33,41)(H,38,39)
• InChIKey: LGVHKTFKWAWJEZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 231.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid?

The IUPAC name of 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid (CID 135132054) is 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid.

What is the SMILES notation for 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid?

The canonical SMILES for 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OCc4ccccc4)n3)c(OC(C)C)n2)c(OCC(=O)O)n1.

What is the InChIKey of 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid?

The InChIKey is LGVHKTFKWAWJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O11/c1-17(2)48-29-22(33-27(41)20-13-14-24(37(43)44)30(35-20)46-15-18-7-5-4-6-8-18)10-9-19(34-29)26(40)32-21-11-12-23(31(42)45-3)36-28(21)47-16-25(38)39/h4-14,17H,15-16H2,1-3H3,(H,32,40)(H,33,41)(H,38,39).

What are the key properties of 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid?

2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid has a molecular weight of 660.60 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-methoxycarbonyl-3-[[5-[(5-nitro-6-phenylmethoxypyridine-2-carbonyl)amino]-6-propan-2-yloxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 135132054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).