ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate

C31H40N2O11 — CID 162461333

About ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate

ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate (PubChem CID 162461333) has the molecular formula C31H40N2O11 and a molecular weight of 616.66 g/mol. Its IUPAC name is ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate
• PubChem CID: 162461333
• Molecular Formula: C31H40N2O11
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.26
• IUPAC Name: ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate
• SMILES: CCOC(=O)c1cccc(C(=O)NCC(CNC(=O)c2cccc(C(=O)OCC)c2OC)OCC(=O)OC(C)(C)C)c1OC
• InChI: InChI=1S/C31H40N2O11/c1-8-41-29(37)22-14-10-12-20(25(22)39-6)27(35)32-16-19(43-18-24(34)44-31(3,4)5)17-33-28(36)21-13-11-15-23(26(21)40-7)30(38)42-9-2/h10-15,19H,8-9,16-18H2,1-7H3,(H,32,35)(H,33,36)
• InChIKey: HIKASIHBANGWNU-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 164.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate?

The IUPAC name of ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate (CID 162461333) is ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate.

What is the SMILES notation for ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate?

The canonical SMILES for ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate is CCOC(=O)c1cccc(C(=O)NCC(CNC(=O)c2cccc(C(=O)OCC)c2OC)OCC(=O)OC(C)(C)C)c1OC.

What is the InChIKey of ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate?

The InChIKey is HIKASIHBANGWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O11/c1-8-41-29(37)22-14-10-12-20(25(22)39-6)27(35)32-16-19(43-18-24(34)44-31(3,4)5)17-33-28(36)21-13-11-15-23(26(21)40-7)30(38)42-9-2/h10-15,19H,8-9,16-18H2,1-7H3,(H,32,35)(H,33,36).

What are the key properties of ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate?

ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate has a molecular weight of 616.66 g/mol, XLogP of 2.94, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[(3-ethoxycarbonyl-2-methoxybenzoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]propyl]carbamoyl]-2-methoxybenzoate is sourced from PubChem (CID 162461333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).