benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate

C29H26N4O4 — CID 175431603

IUPACbenzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate
SMILESO=C(NCCCC(c1ncc(-c2ccccc2)[nH]1)N1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C29H26N4O4/c34-27-22-14-7-8-15-23(22)28(35)33(27)25(26-31-18-24(32-26)21-12-5-2-6-13-21)16-9-17-30-29(36)37-19-20-10-3-1-4-11-20/h1-8,10-15,18,25H,9,16-17,19H2,(H,30,36)(H,31,32)
InChIKeyOMAGDVHCBGJNCM-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.12
Rot. Bonds9

About benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate

benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate (PubChem CID 175431603) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate
PubChem CID175431603
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Namebenzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate
SMILESO=C(NCCCC(c1ncc(-c2ccccc2)[nH]1)N1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C29H26N4O4/c34-27-22-14-7-8-15-23(22)28(35)33(27)25(26-31-18-24(32-26)21-12-5-2-6-13-21)16-9-17-30-29(36)37-19-20-10-3-1-4-11-20/h1-8,10-15,18,25H,9,16-17,19H2,(H,30,36)(H,31,32)
InChIKeyOMAGDVHCBGJNCM-UHFFFAOYSA-N
XLogP5.12
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate?
The IUPAC name of benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate (CID 175431603) is benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate is O=C(NCCCC(c1ncc(-c2ccccc2)[nH]1)N1C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate?
The InChIKey is OMAGDVHCBGJNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c34-27-22-14-7-8-15-23(22)28(35)33(27)25(26-31-18-24(32-26)21-12-5-2-6-13-21)16-9-17-30-29(36)37-19-20-10-3-1-4-11-20/h1-8,10-15,18,25H,9,16-17,19H2,(H,30,36)(H,31,32).
What are the key properties of benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate?
benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate has a molecular weight of 494.55 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate is sourced from PubChem (CID 175431603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).