2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid

C28H31N7O11 — CID 135131673

About 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid

2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid (PubChem CID 135131673) has the molecular formula C28H31N7O11 and a molecular weight of 641.59 g/mol. Its IUPAC name is 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid
• PubChem CID: 135131673
• Molecular Formula: C28H31N7O11
• Molecular Weight: 641.59 g/mol
• Exact Mass: 641.21
• IUPAC Name: 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OCCCN)n3)c(OCC(C)C)n2)c(OCC(=O)O)n1
• InChI: InChI=1S/C28H31N7O11/c1-15(2)13-45-25-18(30-24(39)17-9-10-21(35(41)42)27(33-17)44-12-4-11-29)6-5-16(32-25)23(38)31-19-7-8-20(28(40)43-3)34-26(19)46-14-22(36)37/h5-10,15H,4,11-14,29H2,1-3H3,(H,30,39)(H,31,38)(H,36,37)
• InChIKey: BVRNNIYRBGSFMM-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 257.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid?

The IUPAC name of 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid (CID 135131673) is 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid.

What is the SMILES notation for 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid?

The canonical SMILES for 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OCCCN)n3)c(OCC(C)C)n2)c(OCC(=O)O)n1.

What is the InChIKey of 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid?

The InChIKey is BVRNNIYRBGSFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O11/c1-15(2)13-45-25-18(30-24(39)17-9-10-21(35(41)42)27(33-17)44-12-4-11-29)6-5-16(32-25)23(38)31-19-7-8-20(28(40)43-3)34-26(19)46-14-22(36)37/h5-10,15H,4,11-14,29H2,1-3H3,(H,30,39)(H,31,38)(H,36,37).

What are the key properties of 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid?

2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid has a molecular weight of 641.59 g/mol, XLogP of 2.30, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]-6-(2-methylpropoxy)pyridine-2-carbonyl]amino]-6-methoxycarbonyl-2-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 135131673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).