tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate

C25H32N4O7 — CID 138496395

IUPACtert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOCCOCCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C25H32N4O7/c1-25(2,3)36-23(32)26-12-14-35-16-15-34-13-6-8-17-7-5-9-18-21(17)28(4)24(33)29(18)19-10-11-20(30)27-22(19)31/h5,7,9,19H,10-16H2,1-4H3,(H,26,32)(H,27,30,31)
InChIKeySHNIDPKWAVGNSF-UHFFFAOYSA-N
MW500.55 g/mol
LogP1.23
Rot. Bonds8

About tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate (PubChem CID 138496395) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate
PubChem CID138496395
Molecular FormulaC25H32N4O7
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Nametert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOCCOCCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C25H32N4O7/c1-25(2,3)36-23(32)26-12-14-35-16-15-34-13-6-8-17-7-5-9-18-21(17)28(4)24(33)29(18)19-10-11-20(30)27-22(19)31/h5,7,9,19H,10-16H2,1-4H3,(H,26,32)(H,27,30,31)
InChIKeySHNIDPKWAVGNSF-UHFFFAOYSA-N
XLogP1.23
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate (CID 138496395) is tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOCCOCCNC(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate?
The InChIKey is SHNIDPKWAVGNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-25(2,3)36-23(32)26-12-14-35-16-15-34-13-6-8-17-7-5-9-18-21(17)28(4)24(33)29(18)19-10-11-20(30)27-22(19)31/h5,7,9,19H,10-16H2,1-4H3,(H,26,32)(H,27,30,31).
What are the key properties of tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate has a molecular weight of 500.55 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138496395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).