[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate

C27H35N3O4 — CID 90699319

IUPAC[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate
SMILESCn1c(=O)n(C)c2cc(C(=O)CCCCOC(=O)N(CCc3ccccc3)C(C)(C)C)ccc21
InChIInChI=1S/C27H35N3O4/c1-27(2,3)30(17-16-20-11-7-6-8-12-20)26(33)34-18-10-9-13-24(31)21-14-15-22-23(19-21)29(5)25(32)28(22)4/h6-8,11-12,14-15,19H,9-10,13,16-18H2,1-5H3
InChIKeyTUZWTFXDCZBLJY-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.71
Rot. Bonds9

About [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate

[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate (PubChem CID 90699319) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate
PubChem CID90699319
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate
SMILESCn1c(=O)n(C)c2cc(C(=O)CCCCOC(=O)N(CCc3ccccc3)C(C)(C)C)ccc21
InChIInChI=1S/C27H35N3O4/c1-27(2,3)30(17-16-20-11-7-6-8-12-20)26(33)34-18-10-9-13-24(31)21-14-15-22-23(19-21)29(5)25(32)28(22)4/h6-8,11-12,14-15,19H,9-10,13,16-18H2,1-5H3
InChIKeyTUZWTFXDCZBLJY-UHFFFAOYSA-N
XLogP4.71
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-octanoylbenzimidazol-2-one
CID 62298843
2-(4-methylpiperazin-1-yl)ethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175337647
[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid
CID 69220606
2-morpholin-4-ylethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175010495
2-(2-fluoroethoxy)ethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175013794
5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-1,3-dimethylbenzimidazol-2-one
CID 11575101
3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 50958155
2,2,2-trifluoroethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175012156
2-(3,3-difluoropiperidin-1-yl)ethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175013804
1,3-dimethyl-5-[3-(methylamino)propanoyl]benzimidazol-2-one
CID 82498508
5-[5-[2-(2-chlorophenyl)ethyl-methylamino]hexanoyl]-1,3-dimethylbenzimidazol-2-one
CID 11683356
[(1-methylpiperidine-4-carbonyl)amino] N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175009875

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate?
The IUPAC name of [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate (CID 90699319) is [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate.
What is the SMILES notation for [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate?
The canonical SMILES for [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate is Cn1c(=O)n(C)c2cc(C(=O)CCCCOC(=O)N(CCc3ccccc3)C(C)(C)C)ccc21.
What is the InChIKey of [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate?
The InChIKey is TUZWTFXDCZBLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-27(2,3)30(17-16-20-11-7-6-8-12-20)26(33)34-18-10-9-13-24(31)21-14-15-22-23(19-21)29(5)25(32)28(22)4/h6-8,11-12,14-15,19H,9-10,13,16-18H2,1-5H3.
What are the key properties of [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate?
[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate has a molecular weight of 465.59 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 90699319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).