ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate

C33H48N2O7 — CID 19040973

About ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate

ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate (PubChem CID 19040973) has the molecular formula C33H48N2O7 and a molecular weight of 584.75 g/mol. Its IUPAC name is ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate
• PubChem CID: 19040973
• Molecular Formula: C33H48N2O7
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.35
• IUPAC Name: ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate
• SMILES: [H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(OC(C)(C)C(=O)OCC)c2)cc1
• InChI: InChI=1S/C33H48N2O7/c1-9-38-30(34)25-14-16-26(17-15-25)40-20-12-11-13-21-41-27-18-19-28(31(36)35(23(3)4)24(5)6)29(22-27)42-33(7,8)32(37)39-10-2/h14-19,22-24,34H,9-13,20-21H2,1-8H3/b34-30-
• InChIKey: HDNFPLDGWNXAOI-BVNFUTIRSA-N
• XLogP: 6.66
• TPSA: 107.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate (CID 19040973) is ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate is [H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(OC(C)(C)C(=O)OCC)c2)cc1.

What is the InChIKey of ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate?

The InChIKey is HDNFPLDGWNXAOI-BVNFUTIRSA-N. The full InChI is InChI=1S/C33H48N2O7/c1-9-38-30(34)25-14-16-26(17-15-25)40-20-12-11-13-21-41-27-18-19-28(31(36)35(23(3)4)24(5)6)29(22-27)42-33(7,8)32(37)39-10-2/h14-19,22-24,34H,9-13,20-21H2,1-8H3/b34-30-.

What are the key properties of ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate?

ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate has a molecular weight of 584.75 g/mol, XLogP of 6.66, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 19040973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).