2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid

C38H46N2O4S — CID 58655796

About 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid

2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid (PubChem CID 58655796) has the molecular formula C38H46N2O4S and a molecular weight of 626.86 g/mol. Its IUPAC name is 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
• PubChem CID: 58655796
• Molecular Formula: C38H46N2O4S
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.32
• IUPAC Name: 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
• SMILES: CCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)CC(=O)Nc4ccc(C(C)C)cc4)c3)cc2)cc1
• InChI: InChI=1S/C38H46N2O4S/c1-5-7-30(8-6-2)31-15-19-35(20-16-31)44-25-28-9-11-32(12-10-28)33-21-36(45-26-33)22-40(24-38(42)43)23-37(41)39-34-17-13-29(14-18-34)27(3)4/h9-21,26-27,30H,5-8,22-25H2,1-4H3,(H,39,41)(H,42,43)
• InChIKey: CDHYGMGQTGUWMR-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid?

The IUPAC name of 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid (CID 58655796) is 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)CC(=O)Nc4ccc(C(C)C)cc4)c3)cc2)cc1.

What is the InChIKey of 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid?

The InChIKey is CDHYGMGQTGUWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O4S/c1-5-7-30(8-6-2)31-15-19-35(20-16-31)44-25-28-9-11-32(12-10-28)33-21-36(45-26-33)22-40(24-38(42)43)23-37(41)39-34-17-13-29(14-18-34)27(3)4/h9-21,26-27,30H,5-8,22-25H2,1-4H3,(H,39,41)(H,42,43).

What are the key properties of 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid?

2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid has a molecular weight of 626.86 g/mol, XLogP of 9.33, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid is sourced from PubChem (CID 58655796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).