2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid

C31H38N2O11 — CID 175446229

About 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid

2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid (PubChem CID 175446229) has the molecular formula C31H38N2O11 and a molecular weight of 614.65 g/mol. Its IUPAC name is 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid
• PubChem CID: 175446229
• Molecular Formula: C31H38N2O11
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid
• SMILES: COc1ccnc(C(=O)N[C@@H]2COC(=O)C(Cc3ccccc3)C(C(C)(C)C(=O)O)C(C)OC2=O)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C31H38N2O11/c1-17(2)27(35)43-16-42-25-22(40-6)12-13-32-24(25)26(34)33-21-15-41-28(36)20(14-19-10-8-7-9-11-19)23(18(3)44-29(21)37)31(4,5)30(38)39/h7-13,17-18,20-21,23H,14-16H2,1-6H3,(H,33,34)(H,38,39)/t18?,20?,21-,23?/m1/s1
• InChIKey: ROKOCJVRGFKJJL-MDUIXZDWSA-N
• XLogP: 2.80
• TPSA: 176.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid (CID 175446229) is 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid is COc1ccnc(C(=O)N[C@@H]2COC(=O)C(Cc3ccccc3)C(C(C)(C)C(=O)O)C(C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid?

The InChIKey is ROKOCJVRGFKJJL-MDUIXZDWSA-N. The full InChI is InChI=1S/C31H38N2O11/c1-17(2)27(35)43-16-42-25-22(40-6)12-13-32-24(25)26(34)33-21-15-41-28(36)20(14-19-10-8-7-9-11-19)23(18(3)44-29(21)37)31(4,5)30(38)39/h7-13,17-18,20-21,23H,14-16H2,1-6H3,(H,33,34)(H,38,39)/t18?,20?,21-,23?/m1/s1.

What are the key properties of 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid?

2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid has a molecular weight of 614.65 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 175446229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).