dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate

C32H42N2O7 — CID 122577582

About dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate

dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate (PubChem CID 122577582) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate
• PubChem CID: 122577582
• Molecular Formula: C32H42N2O7
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.30
• IUPAC Name: dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate
• SMILES: CCC(C)(C)NC(=O)C1C(C(=O)OC)C(C(=O)Nc2ccc(Oc3ccc(C(C)(C)CC)cc3)cc2)C1C(=O)OC
• InChI: InChI=1S/C32H42N2O7/c1-9-31(3,4)19-11-15-21(16-12-19)41-22-17-13-20(14-18-22)33-27(35)23-25(29(37)39-7)24(26(23)30(38)40-8)28(36)34-32(5,6)10-2/h11-18,23-26H,9-10H2,1-8H3,(H,33,35)(H,34,36)
• InChIKey: RUMICKJIBMAKBT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate?

The IUPAC name of dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate (CID 122577582) is dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate?

The canonical SMILES for dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate is CCC(C)(C)NC(=O)C1C(C(=O)OC)C(C(=O)Nc2ccc(Oc3ccc(C(C)(C)CC)cc3)cc2)C1C(=O)OC.

What is the InChIKey of dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate?

The InChIKey is RUMICKJIBMAKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-9-31(3,4)19-11-15-21(16-12-19)41-22-17-13-20(14-18-22)33-27(35)23-25(29(37)39-7)24(26(23)30(38)40-8)28(36)34-32(5,6)10-2/h11-18,23-26H,9-10H2,1-8H3,(H,33,35)(H,34,36).

What are the key properties of dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate?

dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate has a molecular weight of 566.70 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-(2-methylbutan-2-ylcarbamoyl)-4-[[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 122577582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).