benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

C31H31N5O4 — CID 16746560

IUPACbenzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H31N5O4/c37-29(34-26(20-23-10-4-1-5-11-23)31(39)40-21-24-12-6-2-7-13-24)27-28(33-22-32-27)30(38)36-18-16-35(17-19-36)25-14-8-3-9-15-25/h1-15,22,26H,16-21H2,(H,32,33)(H,34,37)/t26-/m0/s1
InChIKeyUBFPHUSCZHEFNG-SANMLTNESA-N
MW537.62 g/mol
LogP3.46
Rot. Bonds9

About benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate (PubChem CID 16746560) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
PubChem CID16746560
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Namebenzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H31N5O4/c37-29(34-26(20-23-10-4-1-5-11-23)31(39)40-21-24-12-6-2-7-13-24)27-28(33-22-32-27)30(38)36-18-16-35(17-19-36)25-14-8-3-9-15-25/h1-15,22,26H,16-21H2,(H,32,33)(H,34,37)/t26-/m0/s1
InChIKeyUBFPHUSCZHEFNG-SANMLTNESA-N
XLogP3.46
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate (CID 16746560) is benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1nc[nH]c1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The InChIKey is UBFPHUSCZHEFNG-SANMLTNESA-N. The full InChI is InChI=1S/C31H31N5O4/c37-29(34-26(20-23-10-4-1-5-11-23)31(39)40-21-24-12-6-2-7-13-24)27-28(33-22-32-27)30(38)36-18-16-35(17-19-36)25-14-8-3-9-15-25/h1-15,22,26H,16-21H2,(H,32,33)(H,34,37)/t26-/m0/s1.
What are the key properties of benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate?
benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate has a molecular weight of 537.62 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 16746560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).