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

C30H35N3O4 — CID 69419010

IUPAC4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(OCCc2ccccc2)cc1)C[C@H]1CCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=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
InChIKeyGJCVEHFLMVXFNY-HHHXNRCGSA-N
MW501.63 g/mol
LogP4.54
Rot. Bonds12

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 Name4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID69419010
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(OCCc2ccccc2)cc1)C[C@H]1CCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=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
InChIKeyGJCVEHFLMVXFNY-HHHXNRCGSA-N
XLogP4.54
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).