tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

C22H29N5O4 — CID 16746566

IUPACtert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N5O4/c1-15(21(30)31-22(2,3)4)25-19(28)17-18(24-14-23-17)20(29)27-12-10-26(11-13-27)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,23,24)(H,25,28)/t15-/m0/s1
InChIKeyQMLDWWYMRFXOOE-HNNXBMFYSA-N
MW427.51 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate (PubChem CID 16746566) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
PubChem CID16746566
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nametert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N5O4/c1-15(21(30)31-22(2,3)4)25-19(28)17-18(24-14-23-17)20(29)27-12-10-26(11-13-27)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,23,24)(H,25,28)/t15-/m0/s1
InChIKeyQMLDWWYMRFXOOE-HNNXBMFYSA-N
XLogP1.83
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate (CID 16746566) is tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate is C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The InChIKey is QMLDWWYMRFXOOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-15(21(30)31-22(2,3)4)25-19(28)17-18(24-14-23-17)20(29)27-12-10-26(11-13-27)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,23,24)(H,25,28)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate has a molecular weight of 427.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 16746566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).