2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid

C33H45NO5 — CID 68813830

About 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid

2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid (PubChem CID 68813830) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid
• PubChem CID: 68813830
• Molecular Formula: C33H45NO5
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.33
• IUPAC Name: 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid
• SMILES: CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C(C)C)c1)c1cc2cc(C(=O)N(C)CC(=O)O)ccc2o1
• InChI: InChI=1S/C33H45NO5/c1-9-33(10-2,25-14-11-22(26(19-25)21(3)4)13-16-28(35)32(5,6)7)29-18-24-17-23(12-15-27(24)39-29)31(38)34(8)20-30(36)37/h11-12,14-15,17-19,21,28,35H,9-10,13,16,20H2,1-8H3,(H,36,37)
• InChIKey: URTNKPAOEKXLAL-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid?

The IUPAC name of 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid (CID 68813830) is 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C(C)C)c1)c1cc2cc(C(=O)N(C)CC(=O)O)ccc2o1.

What is the InChIKey of 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid?

The InChIKey is URTNKPAOEKXLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO5/c1-9-33(10-2,25-14-11-22(26(19-25)21(3)4)13-16-28(35)32(5,6)7)29-18-24-17-23(12-15-27(24)39-29)31(38)34(8)20-30(36)37/h11-12,14-15,17-19,21,28,35H,9-10,13,16,20H2,1-8H3,(H,36,37).

What are the key properties of 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid?

2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid has a molecular weight of 535.73 g/mol, XLogP of 7.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-propan-2-ylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 68813830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).