N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide

C31H40N4O6 — CID 20820988

IUPACN-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide
SMILESCCCCCCCCCCCCc1ccc(C(=O)C(C(=O)Nc2nc3ccccc3[nH]2)N2C(=O)OC(C)(C)C2=O)o1
InChIInChI=1S/C31H40N4O6/c1-4-5-6-7-8-9-10-11-12-13-16-21-19-20-24(40-21)26(36)25(35-28(38)31(2,3)41-30(35)39)27(37)34-29-32-22-17-14-15-18-23(22)33-29/h14-15,17-20,25H,4-13,16H2,1-3H3,(H2,32,33,34,37)
InChIKeyNNTMCXCQPYQDBJ-UHFFFAOYSA-N
MW564.68 g/mol
LogP6.57
Rot. Bonds16

About N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide

N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide (PubChem CID 20820988) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide
PubChem CID20820988
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC NameN-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide
SMILESCCCCCCCCCCCCc1ccc(C(=O)C(C(=O)Nc2nc3ccccc3[nH]2)N2C(=O)OC(C)(C)C2=O)o1
InChIInChI=1S/C31H40N4O6/c1-4-5-6-7-8-9-10-11-12-13-16-21-19-20-24(40-21)26(36)25(35-28(38)31(2,3)41-30(35)39)27(37)34-29-32-22-17-14-15-18-23(22)33-29/h14-15,17-20,25H,4-13,16H2,1-3H3,(H2,32,33,34,37)
InChIKeyNNTMCXCQPYQDBJ-UHFFFAOYSA-N
XLogP6.57
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide (CID 20820988) is N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide is CCCCCCCCCCCCc1ccc(C(=O)C(C(=O)Nc2nc3ccccc3[nH]2)N2C(=O)OC(C)(C)C2=O)o1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide?
The InChIKey is NNTMCXCQPYQDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-4-5-6-7-8-9-10-11-12-13-16-21-19-20-24(40-21)26(36)25(35-28(38)31(2,3)41-30(35)39)27(37)34-29-32-22-17-14-15-18-23(22)33-29/h14-15,17-20,25H,4-13,16H2,1-3H3,(H2,32,33,34,37).
What are the key properties of N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide?
N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide has a molecular weight of 564.68 g/mol, XLogP of 6.57, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide is sourced from PubChem (CID 20820988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).