ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate

C29H35N3O6 — CID 4064065

About ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate

ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate (PubChem CID 4064065) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
• PubChem CID: 4064065
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
• SMILES: CCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)NCC(=O)OCC
• InChI: InChI=1S/C29H35N3O6/c1-4-6-14-31(29(36)30-16-27(34)37-5-2)19-26(33)32(17-22-10-8-7-9-11-22)18-23-20-38-25-13-12-21(3)15-24(25)28(23)35/h7-13,15,20H,4-6,14,16-19H2,1-3H3,(H,30,36)
• InChIKey: LWTJGIKLAIOKAS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate?

The IUPAC name of ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate (CID 4064065) is ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate is CCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)NCC(=O)OCC.

What is the InChIKey of ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate?

The InChIKey is LWTJGIKLAIOKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-4-6-14-31(29(36)30-16-27(34)37-5-2)19-26(33)32(17-22-10-8-7-9-11-22)18-23-20-38-25-13-12-21(3)15-24(25)28(23)35/h7-13,15,20H,4-6,14,16-19H2,1-3H3,(H,30,36).

What are the key properties of ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate?

ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate has a molecular weight of 521.61 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate is sourced from PubChem (CID 4064065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).