benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate

C32H36N4O4 — CID 130414858

IUPACbenzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H36N4O4/c1-5-19-36(31(38)39-22-23-9-7-6-8-10-23)21-29-33-20-28(35-29)26-13-11-24(12-14-26)25-15-17-27(18-16-25)34-30(37)40-32(2,3)4/h6-18,20H,5,19,21-22H2,1-4H3,(H,33,35)(H,34,37)
InChIKeyYCMPURLYDWZGAD-UHFFFAOYSA-N
MW540.66 g/mol
LogP7.64
Rot. Bonds9

About benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate

benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate (PubChem CID 130414858) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
PubChem CID130414858
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Namebenzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)[nH]1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H36N4O4/c1-5-19-36(31(38)39-22-23-9-7-6-8-10-23)21-29-33-20-28(35-29)26-13-11-24(12-14-26)25-15-17-27(18-16-25)34-30(37)40-32(2,3)4/h6-18,20H,5,19,21-22H2,1-4H3,(H,33,35)(H,34,37)
InChIKeyYCMPURLYDWZGAD-UHFFFAOYSA-N
XLogP7.64
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 123310590
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate
CID 20739798
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
tert-butyl N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930
[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 141211064
benzyl N-[2-[5-(4-tert-butylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10270952
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[[5-[5-[3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 126599292
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl N-[2-amino-3-(phenylmethoxycarbonylamino)propyl]-N-propylcarbamate
CID 118230319
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-ethyl-N-propylcarbamate
CID 126656974

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
The IUPAC name of benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate (CID 130414858) is benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate.
What is the SMILES notation for benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
The canonical SMILES for benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate is CCCN(Cc1ncc(-c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)[nH]1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
The InChIKey is YCMPURLYDWZGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-5-19-36(31(38)39-22-23-9-7-6-8-10-23)21-29-33-20-28(35-29)26-13-11-24(12-14-26)25-15-17-27(18-16-25)34-30(37)40-32(2,3)4/h6-18,20H,5,19,21-22H2,1-4H3,(H,33,35)(H,34,37).
What are the key properties of benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate has a molecular weight of 540.66 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 130414858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).