3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

C25H28N2O4 — CID 1255371

IUPAC3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H28N2O4/c1-25(2,3)19-9-5-18(6-10-19)24(30)26-27-20(12-16-23(28)29)11-15-22(27)17-7-13-21(31-4)14-8-17/h5-11,13-15H,12,16H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyFMJDTZGMUPWSGQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.86
Rot. Bonds7

About 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1255371) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1255371
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H28N2O4/c1-25(2,3)19-9-5-18(6-10-19)24(30)26-27-20(12-16-23(28)29)11-15-22(27)17-7-13-21(31-4)14-8-17/h5-11,13-15H,12,16H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyFMJDTZGMUPWSGQ-UHFFFAOYSA-N
XLogP4.86
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 1255371) is 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is FMJDTZGMUPWSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-25(2,3)19-9-5-18(6-10-19)24(30)26-27-20(12-16-23(28)29)11-15-22(27)17-7-13-21(31-4)14-8-17/h5-11,13-15H,12,16H2,1-4H3,(H,26,30)(H,28,29).
What are the key properties of 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1255371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).