tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate

C27H41N5O4 — CID 70335548

IUPACtert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate
SMILESCCCCC1(C2CCCN(C(=O)OC(C)(C)C)C2)N=C(N)N(Cc2ccc(CNC(C)=O)cc2)C1=O
InChIInChI=1S/C27H41N5O4/c1-6-7-14-27(22-9-8-15-31(18-22)25(35)36-26(3,4)5)23(34)32(24(28)30-27)17-21-12-10-20(11-13-21)16-29-19(2)33/h10-13,22H,6-9,14-18H2,1-5H3,(H2,28,30)(H,29,33)
InChIKeyAMNASWNFOFHONX-UHFFFAOYSA-N
MW499.66 g/mol
LogP3.56
Rot. Bonds8

About tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate

tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate (PubChem CID 70335548) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate
PubChem CID70335548
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Nametert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate
SMILESCCCCC1(C2CCCN(C(=O)OC(C)(C)C)C2)N=C(N)N(Cc2ccc(CNC(C)=O)cc2)C1=O
InChIInChI=1S/C27H41N5O4/c1-6-7-14-27(22-9-8-15-31(18-22)25(35)36-26(3,4)5)23(34)32(24(28)30-27)17-21-12-10-20(11-13-21)16-29-19(2)33/h10-13,22H,6-9,14-18H2,1-5H3,(H2,28,30)(H,29,33)
InChIKeyAMNASWNFOFHONX-UHFFFAOYSA-N
XLogP3.56
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate
CID 89115940
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl 3-[[5-(hydroxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 150009330
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-(1-amino-3-oxocyclobutyl)piperidine-1-carboxylate
CID 115050025
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
CID 169325405
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
CID 165080207
tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 169357708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate (CID 70335548) is tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate is CCCCC1(C2CCCN(C(=O)OC(C)(C)C)C2)N=C(N)N(Cc2ccc(CNC(C)=O)cc2)C1=O.
What is the InChIKey of tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate?
The InChIKey is AMNASWNFOFHONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-6-7-14-27(22-9-8-15-31(18-22)25(35)36-26(3,4)5)23(34)32(24(28)30-27)17-21-12-10-20(11-13-21)16-29-19(2)33/h10-13,22H,6-9,14-18H2,1-5H3,(H2,28,30)(H,29,33).
What are the key properties of tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70335548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).