(4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate

C₂₆H₃₆N₄O₇ — CID 146381955

About (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate

(4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate (PubChem CID 146381955) has the molecular formula C₂₆H₃₆N₄O₇ and a molecular weight of 516.60 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate
• PubChem CID: 146381955
• Molecular Formula: C₂₆H₃₆N₄O₇
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate
• SMILES: CCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CNC(=O)Oc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C26H36N4O7/c1-4-5-6-7-8-9-23(32)30-20(14-22(27)31)25(34)29-17(3)15-28-26(35)36-18-10-11-19-16(2)12-24(33)37-21(19)13-18/h10-13,17,20H,4-9,14-15H2,1-3H3,(H2,27,31)(H,28,35)(H,29,34)(H,30,32)
• InChIKey: BUAIXOIREMXTQW-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 169.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate?

The IUPAC name of (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate (CID 146381955) is (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate.

What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate?

The canonical SMILES for (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate is CCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(C)CNC(=O)Oc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate?

The InChIKey is BUAIXOIREMXTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-4-5-6-7-8-9-23(32)30-20(14-22(27)31)25(34)29-17(3)15-28-26(35)36-18-10-11-19-16(2)12-24(33)37-21(19)13-18/h10-13,17,20H,4-9,14-15H2,1-3H3,(H2,27,31)(H,28,35)(H,29,34)(H,30,32).

What are the key properties of (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate?

(4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate has a molecular weight of 516.60 g/mol, XLogP of 2.42, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-2-oxochromen-7-yl) N-[2-[[4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]propyl]carbamate is sourced from PubChem (CID 146381955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146381955 — identifiers, structure, computed properties (public domain)

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