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

C20H34N5O4+ — CID 146674477

IUPACtert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N5O4/c1-12(2)10-14(19(28)29-20(3,4)5)25-18(27)16-15(22-11-23-16)17(26)24-13-6-8-21-9-7-13/h11-14,21H,6-10H2,1-5H3,(H,22,23)(H,24,26)(H,25,27)/p+1/t14-/m0/s1
InChIKeyGXHNWMNZASPQAR-AWEZNQCLSA-O
MW408.52 g/mol
LogP0.35
Rot. Bonds7

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

tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate (PubChem CID 146674477) has the molecular formula C20H34N5O4+ and a molecular weight of 408.52 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate
PubChem CID146674477
Molecular FormulaC20H34N5O4+
Molecular Weight408.52 g/mol
Exact Mass408.26
IUPAC Nametert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N5O4/c1-12(2)10-14(19(28)29-20(3,4)5)25-18(27)16-15(22-11-23-16)17(26)24-13-6-8-21-9-7-13/h11-14,21H,6-10H2,1-5H3,(H,22,23)(H,24,26)(H,25,27)/p+1/t14-/m0/s1
InChIKeyGXHNWMNZASPQAR-AWEZNQCLSA-O
XLogP0.35
TPSA129.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate (CID 146674477) is tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate is CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
The InChIKey is GXHNWMNZASPQAR-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H33N5O4/c1-12(2)10-14(19(28)29-20(3,4)5)25-18(27)16-15(22-11-23-16)17(26)24-13-6-8-21-9-7-13/h11-14,21H,6-10H2,1-5H3,(H,22,23)(H,24,26)(H,25,27)/p+1/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate?
tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate has a molecular weight of 408.52 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]pentanoate is sourced from PubChem (CID 146674477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).