tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate

C30H50N6O3 — CID 89115940

IUPACtert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate
SMILESCCCCNC(=O)NCc1ccc(CN2CC(CCCC)(C3CCCN(C(=O)OC(C)(C)C)C3)N=C2N)cc1
InChIInChI=1S/C30H50N6O3/c1-6-8-16-30(25-11-10-18-35(21-25)28(38)39-29(3,4)5)22-36(26(31)34-30)20-24-14-12-23(13-15-24)19-33-27(37)32-17-9-7-2/h12-15,25H,6-11,16-22H2,1-5H3,(H2,31,34)(H2,32,33,37)
InChIKeyHMBPBHWVRGTYCW-UHFFFAOYSA-N
MW542.77 g/mol
LogP4.99
Rot. Bonds11

About tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate

tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate (PubChem CID 89115940) has the molecular formula C30H50N6O3 and a molecular weight of 542.77 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate
PubChem CID89115940
Molecular FormulaC30H50N6O3
Molecular Weight542.77 g/mol
Exact Mass542.39
IUPAC Nametert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate
SMILESCCCCNC(=O)NCc1ccc(CN2CC(CCCC)(C3CCCN(C(=O)OC(C)(C)C)C3)N=C2N)cc1
InChIInChI=1S/C30H50N6O3/c1-6-8-16-30(25-11-10-18-35(21-25)28(38)39-29(3,4)5)22-36(26(31)34-30)20-24-14-12-23(13-15-24)19-33-27(37)32-17-9-7-2/h12-15,25H,6-11,16-22H2,1-5H3,(H2,31,34)(H2,32,33,37)
InChIKeyHMBPBHWVRGTYCW-UHFFFAOYSA-N
XLogP4.99
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.77
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[1-[[4-(acetamidomethyl)phenyl]methyl]-2-amino-4-butyl-5-oxoimidazol-4-yl]piperidine-1-carboxylate
CID 70335548
tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate
CID 169317854
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
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-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl 3-[[5-(hydroxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 150009330
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate
CID 107249854
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799539
tert-butyl 3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate (CID 89115940) is tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate is CCCCNC(=O)NCc1ccc(CN2CC(CCCC)(C3CCCN(C(=O)OC(C)(C)C)C3)N=C2N)cc1.
What is the InChIKey of tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HMBPBHWVRGTYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N6O3/c1-6-8-16-30(25-11-10-18-35(21-25)28(38)39-29(3,4)5)22-36(26(31)34-30)20-24-14-12-23(13-15-24)19-33-27(37)32-17-9-7-2/h12-15,25H,6-11,16-22H2,1-5H3,(H2,31,34)(H2,32,33,37).
What are the key properties of tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 542.77 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-5-butyl-3-[[4-[(butylcarbamoylamino)methyl]phenyl]methyl]-4H-imidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89115940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).