4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid

C29H34N4O4S — CID 10256602

IUPAC4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C)s2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H34N4O4S/c1-4-6-8-26-30-17-23(32(26)18-21-10-12-22(13-11-21)28(35)36)16-25-27(34)31(15-7-5-2)29(37)33(25)19-24-14-9-20(3)38-24/h9-14,16-17H,4-8,15,18-19H2,1-3H3,(H,35,36)/b25-16-
InChIKeyQZYYWQARICSTEX-XYGWBWBKSA-N
MW534.68 g/mol
LogP5.95
Rot. Bonds12

About 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 10256602) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID10256602
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C)s2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H34N4O4S/c1-4-6-8-26-30-17-23(32(26)18-21-10-12-22(13-11-21)28(35)36)16-25-27(34)31(15-7-5-2)29(37)33(25)19-24-14-9-20(3)38-24/h9-14,16-17H,4-8,15,18-19H2,1-3H3,(H,35,36)/b25-16-
InChIKeyQZYYWQARICSTEX-XYGWBWBKSA-N
XLogP5.95
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid (CID 10256602) is 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C)s2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is QZYYWQARICSTEX-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-4-6-8-26-30-17-23(32(26)18-21-10-12-22(13-11-21)28(35)36)16-25-27(34)31(15-7-5-2)29(37)33(25)19-24-14-9-20(3)38-24/h9-14,16-17H,4-8,15,18-19H2,1-3H3,(H,35,36)/b25-16-.
What are the key properties of 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 534.68 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10256602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).