2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane

C29H41N5O3 — CID 158304040

About 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane

2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane (PubChem CID 158304040) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane.

Molecular Properties

• Compound Name: 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane
• PubChem CID: 158304040
• Molecular Formula: C29H41N5O3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.32
• IUPAC Name: 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane
• SMILES: C.[C-]#[N+]c1ccc(C)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N2Cc3ccc(OC)cc3C2)c1
• InChI: InChI=1S/C28H37N5O3.CH4/c1-20(2)8-7-13-30-27(34)18-32(26-15-24(29-4)11-9-21(26)3)19-28(35)31(5)33-16-22-10-12-25(36-6)14-23(22)17-33;/h9-12,14-15,20H,7-8,13,16-19H2,1-3,5-6H3,(H,30,34);1H4
• InChIKey: GMVXMEPLFCAJHM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 69.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane?

The IUPAC name of 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane (CID 158304040) is 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane.

What is the SMILES notation for 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane?

The canonical SMILES for 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane is C.[C-]#[N+]c1ccc(C)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N2Cc3ccc(OC)cc3C2)c1.

What is the InChIKey of 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane?

The InChIKey is GMVXMEPLFCAJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3.CH4/c1-20(2)8-7-13-30-27(34)18-32(26-15-24(29-4)11-9-21(26)3)19-28(35)31(5)33-16-22-10-12-25(36-6)14-23(22)17-33;/h9-12,14-15,20H,7-8,13,16-19H2,1-3,5-6H3,(H,30,34);1H4.

What are the key properties of 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane?

2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane has a molecular weight of 507.68 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-isocyano-N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-(4-methylpentyl)acetamide;methane is sourced from PubChem (CID 158304040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).