(4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate

C26H36N4O7 — CID 146388892

About (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate

(4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 146388892) 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-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 146388892
• Molecular Formula: C26H36N4O7
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCN(C)C(=O)Oc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C26H36N4O7/c1-4-5-6-7-8-9-23(32)29-20(16-22(27)31)25(34)28-12-13-30(3)26(35)36-18-10-11-19-17(2)14-24(33)37-21(19)15-18/h10-11,14-15,20H,4-9,12-13,16H2,1-3H3,(H2,27,31)(H,28,34)(H,29,32)/t20-/m1/s1
• InChIKey: LPHLVYVDCWSPOT-HXUWFJFHSA-N
• XLogP: 2.37
• TPSA: 161.04 Ų
• H-Bond Donors: 3
• 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	2.37
H-Bond Donors ≤ 5	3
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-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate (CID 146388892) is (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate.

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

The canonical SMILES for (4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCN(C)C(=O)Oc1ccc2c(C)cc(=O)oc2c1.

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

The InChIKey is LPHLVYVDCWSPOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-4-5-6-7-8-9-23(32)29-20(16-22(27)31)25(34)28-12-13-30(3)26(35)36-18-10-11-19-17(2)14-24(33)37-21(19)15-18/h10-11,14-15,20H,4-9,12-13,16H2,1-3H3,(H2,27,31)(H,28,34)(H,29,32)/t20-/m1/s1.

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

(4-methyl-2-oxochromen-7-yl) N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 516.60 g/mol, XLogP of 2.37, 14 rotatable bonds, 3 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-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 146388892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).