tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate

C21H34N4O4 — CID 16746582

IUPACtert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCC(C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O4/c1-13(2)11-15(20(28)29-21(4,5)6)24-18(26)16-17(23-12-22-16)19(27)25-9-7-14(3)8-10-25/h12-15H,7-11H2,1-6H3,(H,22,23)(H,24,26)/t15-/m0/s1
InChIKeyADTZWSGOGAWRAJ-HNNXBMFYSA-N
MW406.53 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate

tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate (PubChem CID 16746582) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate
PubChem CID16746582
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nametert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCC(C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O4/c1-13(2)11-15(20(28)29-21(4,5)6)24-18(26)16-17(23-12-22-16)19(27)25-9-7-14(3)8-10-25/h12-15H,7-11H2,1-6H3,(H,22,23)(H,24,26)/t15-/m0/s1
InChIKeyADTZWSGOGAWRAJ-HNNXBMFYSA-N
XLogP2.77
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate (CID 16746582) is tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate is CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCC(C)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
The InChIKey is ADTZWSGOGAWRAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-13(2)11-15(20(28)29-21(4,5)6)24-18(26)16-17(23-12-22-16)19(27)25-9-7-14(3)8-10-25/h12-15H,7-11H2,1-6H3,(H,22,23)(H,24,26)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate has a molecular weight of 406.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate is sourced from PubChem (CID 16746582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).