methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate

C21H25N3O4S — CID 132600672

IUPACmethyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate
SMILESCOC(=O)[C@H](CC[C@@H]1CN=C(NS(=O)(=O)c2ccc(C)cc2)N1)c1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-15-8-11-18(12-9-15)29(26,27)24-21-22-14-17(23-21)10-13-19(20(25)28-2)16-6-4-3-5-7-16/h3-9,11-12,17,19H,10,13-14H2,1-2H3,(H2,22,23,24)/t17-,19-/m1/s1
InChIKeyQIJKKIVNELEFOZ-IEBWSBKVSA-N
MW415.52 g/mol
LogP2.34
Rot. Bonds7

About methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate

methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate (PubChem CID 132600672) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate
PubChem CID132600672
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Namemethyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate
SMILESCOC(=O)[C@H](CC[C@@H]1CN=C(NS(=O)(=O)c2ccc(C)cc2)N1)c1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-15-8-11-18(12-9-15)29(26,27)24-21-22-14-17(23-21)10-13-19(20(25)28-2)16-6-4-3-5-7-16/h3-9,11-12,17,19H,10,13-14H2,1-2H3,(H2,22,23,24)/t17-,19-/m1/s1
InChIKeyQIJKKIVNELEFOZ-IEBWSBKVSA-N
XLogP2.34
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate?
The IUPAC name of methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate (CID 132600672) is methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate.
What is the SMILES notation for methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate?
The canonical SMILES for methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate is COC(=O)[C@H](CC[C@@H]1CN=C(NS(=O)(=O)c2ccc(C)cc2)N1)c1ccccc1.
What is the InChIKey of methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate?
The InChIKey is QIJKKIVNELEFOZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-8-11-18(12-9-15)29(26,27)24-21-22-14-17(23-21)10-13-19(20(25)28-2)16-6-4-3-5-7-16/h3-9,11-12,17,19H,10,13-14H2,1-2H3,(H2,22,23,24)/t17-,19-/m1/s1.
What are the key properties of methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate?
methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate has a molecular weight of 415.52 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate is sourced from PubChem (CID 132600672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).