tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate

C28H43N3O4 — CID 123415382

IUPACtert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCC1CC(C(=O)NCc2ccc(C(C)=C(C)C)cc2)N(C(=O)C(C)N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H43N3O4/c1-10-21-15-24(25(32)29-16-22-11-13-23(14-12-22)19(4)18(2)3)31(17-21)26(33)20(5)30(9)27(34)35-28(6,7)8/h11-14,20-21,24H,10,15-17H2,1-9H3,(H,29,32)
InChIKeyXOIMRHJOAJTBGR-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.00
Rot. Bonds7

About tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 123415382) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID123415382
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Nametert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCC1CC(C(=O)NCc2ccc(C(C)=C(C)C)cc2)N(C(=O)C(C)N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H43N3O4/c1-10-21-15-24(25(32)29-16-22-11-13-23(14-12-22)19(4)18(2)3)31(17-21)26(33)20(5)30(9)27(34)35-28(6,7)8/h11-14,20-21,24H,10,15-17H2,1-9H3,(H,29,32)
InChIKeyXOIMRHJOAJTBGR-UHFFFAOYSA-N
XLogP5.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate (CID 123415382) is tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate is CCC1CC(C(=O)NCc2ccc(C(C)=C(C)C)cc2)N(C(=O)C(C)N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is XOIMRHJOAJTBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-10-21-15-24(25(32)29-16-22-11-13-23(14-12-22)19(4)18(2)3)31(17-21)26(33)20(5)30(9)27(34)35-28(6,7)8/h11-14,20-21,24H,10,15-17H2,1-9H3,(H,29,32).
What are the key properties of tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 485.67 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123415382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).