2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid

C29H28N6O13 — CID 135131856

About 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid

2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid (PubChem CID 135131856) has the molecular formula C29H28N6O13 and a molecular weight of 668.57 g/mol. Its IUPAC name is 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
• PubChem CID: 135131856
• Molecular Formula: C29H28N6O13
• Molecular Weight: 668.57 g/mol
• Exact Mass: 668.17
• IUPAC Name: 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OC4CCCCC4)n3)c(OCC(=O)O)n2)c(OCC(=O)O)n1
• InChI: InChI=1S/C29H28N6O13/c1-45-29(42)20-10-9-19(27(34-20)47-14-23(38)39)31-24(40)16-7-8-18(26(32-16)46-13-22(36)37)30-25(41)17-11-12-21(35(43)44)28(33-17)48-15-5-3-2-4-6-15/h7-12,15H,2-6,13-14H2,1H3,(H,30,41)(H,31,40)(H,36,37)(H,38,39)
• InChIKey: XQHVFUGUDWOFAW-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 268.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?

The IUPAC name of 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid (CID 135131856) is 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid.

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

The canonical SMILES for 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(OC4CCCCC4)n3)c(OCC(=O)O)n2)c(OCC(=O)O)n1.

What is the InChIKey of 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid?

The InChIKey is XQHVFUGUDWOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O13/c1-45-29(42)20-10-9-19(27(34-20)47-14-23(38)39)31-24(40)16-7-8-18(26(32-16)46-13-22(36)37)30-25(41)17-11-12-21(35(43)44)28(33-17)48-15-5-3-2-4-6-15/h7-12,15H,2-6,13-14H2,1H3,(H,30,41)(H,31,40)(H,36,37)(H,38,39).

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

2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid has a molecular weight of 668.57 g/mol, XLogP of 2.71, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[(6-cyclohexyloxy-5-nitropyridine-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 135131856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).