3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid

C29H38N4O4 — CID 66777261

IUPAC3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCCOc1cccc(-n2cc(C(CC(C)C)Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c(CC)n2)c1
InChIInChI=1S/C29H38N4O4/c1-6-26-25(19-33(31-26)23-9-8-10-24(18-23)37-7-2)27(17-20(3)4)30-22-13-11-21(12-14-22)29(36)32(5)16-15-28(34)35/h8-14,18-20,27,30H,6-7,15-17H2,1-5H3,(H,34,35)
InChIKeyZVEWSZRGLSPNGY-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.58
Rot. Bonds13

About 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66777261) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66777261
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCCOc1cccc(-n2cc(C(CC(C)C)Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c(CC)n2)c1
InChIInChI=1S/C29H38N4O4/c1-6-26-25(19-33(31-26)23-9-8-10-24(18-23)37-7-2)27(17-20(3)4)30-22-13-11-21(12-14-22)29(36)32(5)16-15-28(34)35/h8-14,18-20,27,30H,6-7,15-17H2,1-5H3,(H,34,35)
InChIKeyZVEWSZRGLSPNGY-UHFFFAOYSA-N
XLogP5.58
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid (CID 66777261) is 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid is CCOc1cccc(-n2cc(C(CC(C)C)Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c(CC)n2)c1.
What is the InChIKey of 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is ZVEWSZRGLSPNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-6-26-25(19-33(31-26)23-9-8-10-24(18-23)37-7-2)27(17-20(3)4)30-22-13-11-21(12-14-22)29(36)32(5)16-15-28(34)35/h8-14,18-20,27,30H,6-7,15-17H2,1-5H3,(H,34,35).
What are the key properties of 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 506.65 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66777261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).