benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C31H34N4O3S — CID 11307268

IUPACbenzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C)C(=O)OCc1ccccc1
InChIInChI=1S/C31H34N4O3S/c1-22-8-6-7-11-26(22)28-16-24(17-32-18-25-19-33-21-34-25)12-13-27(28)30(36)35-29(14-15-39-2)31(37)38-20-23-9-4-3-5-10-23/h3-13,16,19,21,29,32H,14-15,17-18,20H2,1-2H3,(H,33,34)(H,35,36)/t29-/m0/s1
InChIKeyUIOVGRXEBWMUQT-LJAQVGFWSA-N
MW542.71 g/mol
LogP5.27
Rot. Bonds13

About benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 11307268) has the molecular formula C31H34N4O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID11307268
Molecular FormulaC31H34N4O3S
Molecular Weight542.71 g/mol
Exact Mass542.24
IUPAC Namebenzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C)C(=O)OCc1ccccc1
InChIInChI=1S/C31H34N4O3S/c1-22-8-6-7-11-26(22)28-16-24(17-32-18-25-19-33-21-34-25)12-13-27(28)30(36)35-29(14-15-39-2)31(37)38-20-23-9-4-3-5-10-23/h3-13,16,19,21,29,32H,14-15,17-18,20H2,1-2H3,(H,33,34)(H,35,36)/t29-/m0/s1
InChIKeyUIOVGRXEBWMUQT-LJAQVGFWSA-N
XLogP5.27
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 11307268) is benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is UIOVGRXEBWMUQT-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N4O3S/c1-22-8-6-7-11-26(22)28-16-24(17-32-18-25-19-33-21-34-25)12-13-27(28)30(36)35-29(14-15-39-2)31(37)38-20-23-9-4-3-5-10-23/h3-13,16,19,21,29,32H,14-15,17-18,20H2,1-2H3,(H,33,34)(H,35,36)/t29-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 542.71 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 11307268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).