benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

C21H26N4O4 — CID 16746585

IUPACbenzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESCC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H26N4O4/c1-14-8-10-25(11-9-14)20(27)18-17(22-13-23-18)19(26)24-15(2)21(28)29-12-16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3,(H,22,23)(H,24,26)/t15-/m0/s1
InChIKeyGBMGUJZWNINDCM-HNNXBMFYSA-N
MW398.46 g/mol
LogP2.14
Rot. Bonds6

About benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate (PubChem CID 16746585) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
PubChem CID16746585
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Namebenzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESCC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H26N4O4/c1-14-8-10-25(11-9-14)20(27)18-17(22-13-23-18)19(26)24-15(2)21(28)29-12-16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3,(H,22,23)(H,24,26)/t15-/m0/s1
InChIKeyGBMGUJZWNINDCM-HNNXBMFYSA-N
XLogP2.14
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate (CID 16746585) is benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate is CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The InChIKey is GBMGUJZWNINDCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-8-10-25(11-9-14)20(27)18-17(22-13-23-18)19(26)24-15(2)21(28)29-12-16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3,(H,22,23)(H,24,26)/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate has a molecular weight of 398.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[5-(4-methylpiperidine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 16746585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).