4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid

C30H35N3O4 — CID 69419010

About 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid

4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 69419010) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
• PubChem CID: 69419010
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
• SMILES: CN(CC(=O)Nc1ccc(OCCc2ccccc2)cc1)C[C@H]1CCCN1Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H35N3O4/c1-32(21-27-8-5-18-33(27)20-24-9-11-25(12-10-24)30(35)36)22-29(34)31-26-13-15-28(16-14-26)37-19-17-23-6-3-2-4-7-23/h2-4,6-7,9-16,27H,5,8,17-22H2,1H3,(H,31,34)(H,35,36)/t27-/m1/s1
• InChIKey: GJCVEHFLMVXFNY-HHHXNRCGSA-N
• XLogP: 4.54
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 69419010) is 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid is CN(CC(=O)Nc1ccc(OCCc2ccccc2)cc1)C[C@H]1CCCN1Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?

The InChIKey is GJCVEHFLMVXFNY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-32(21-27-8-5-18-33(27)20-24-9-11-25(12-10-24)30(35)36)22-29(34)31-26-13-15-28(16-14-26)37-19-17-23-6-3-2-4-7-23/h2-4,6-7,9-16,27H,5,8,17-22H2,1H3,(H,31,34)(H,35,36)/t27-/m1/s1.

What are the key properties of 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?

4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 501.63 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69419010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).